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Showing metabocard for N-Benzylprop-2-yn-1-amine (HMDB0244443)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:36:04 UTC
Update Date2021-09-26 22:52:11 UTC
HMDB IDHMDB0244443
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Benzylprop-2-yn-1-amine
DescriptionN-Benzylprop-2-yn-1-amine, also known as N-propargylbenzylamine, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review very few articles have been published on N-Benzylprop-2-yn-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-benzylprop-2-yn-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Benzylprop-2-yn-1-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244443 (N-Benzylprop-2-yn-1-amine)


  Mrv1652309102123362D          

 11 11  0  0  0  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244443 (N-Benzylprop-2-yn-1-amine)

HMDB0244443
     RDKit          3D
N-Benzylprop-2-yn-1-amine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6950    1.9415    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.0667    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    0.0067   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.0462   -0.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.3369    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.2793    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.1295   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    0.1499   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.2301    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.6363    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.6522    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    2.7271    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    0.2139   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.9978   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.6289   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -1.4353    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    0.1369    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.4091   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.4737   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.1924   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.9321    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.9800    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0244443 (N-Benzylprop-2-yn-1-amine)


  Mrv1652309102123362D          

 11 11  0  0  0  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244443

> <DATABASE_NAME>
hmdb

> <SMILES>
C#CCNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2

> <INCHI_KEY>
LDYBFSGEBHSTOQ-UHFFFAOYSA-N

> <FORMULA>
C10H11N

> <MOLECULAR_WEIGHT>
145.205

> <EXACT_MASS>
145.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.900957547063662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.7596776916666663

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.26622913450047

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
46.8862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(prop-2-yn-1-yl)amine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244443 (N-Benzylprop-2-yn-1-amine)

HMDB0244443
     RDKit          3D
N-Benzylprop-2-yn-1-amine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6950    1.9415    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.0667    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    0.0067   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.0462   -0.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.3369    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.2793    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.1295   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    0.1499   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.2301    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.6363    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.6522    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    2.7271    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    0.2139   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.9978   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.6289   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -1.4353    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    0.1369    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.4091   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.4737   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.1924   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.9321    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.9800    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0244443 (N-Benzylprop-2-yn-1-amine)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0244443 (N-Benzylprop-2-yn-1-amine)

COMPND    HMDB0244443
HETATM    1  C1  UNL     1      -3.695   1.942   0.926  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.322   1.067   0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.854   0.007  -0.741  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.427   0.046  -0.900  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.713  -0.337   0.286  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.746  -0.279   0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.376   0.129  -1.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.772   0.150  -1.068  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.501  -0.230   0.033  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.896  -0.636   1.190  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.516  -0.652   1.219  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.034   2.727   1.566  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.375   0.214  -1.695  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.221  -0.998  -0.400  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.170  -0.629  -1.653  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.955  -1.435   0.427  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.103   0.137   1.207  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.740   0.409  -1.837  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.188   0.474  -1.994  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.593  -0.192  -0.066  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.506  -0.932   2.048  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.037  -0.980   2.150  1.00  0.00           H  
CONECT    1    2    2    2   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   22
END
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SMILES for HMDB0244443 (N-Benzylprop-2-yn-1-amine)

C#CCNCC1=CC=CC=C1
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INCHI for HMDB0244443 (N-Benzylprop-2-yn-1-amine)

InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-PropargylbenzylamineHMDB
N-Propargylbenzylamine hydrochlorideHMDB
Chemical FormulaC10H11N
Average Molecular Weight145.205
Monoisotopic Molecular Weight145.089149358
IUPAC Namebenzyl(prop-2-yn-1-yl)amine
Traditional Namebenzyl(prop-2-yn-1-yl)amine
CAS Registry NumberNot Available
SMILES
C#CCNCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
InChI KeyLDYBFSGEBHSTOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Acetylide
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.29ALOGPS
logP1.76ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)8.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.89 m³·mol⁻¹ChemAxon
Polarizability16.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.85730932474
DeepCCS[M-H]-125.41930932474
DeepCCS[M-2H]-162.64130932474
DeepCCS[M+Na]+137.82330932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.532859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-132.632859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-135.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1272 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.0 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid793.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid305.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid111.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid269.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid288.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)424.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid693.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid226.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid764.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid186.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate443.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA355.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water64.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Benzylprop-2-yn-1-amineC#CCNCC1=CC=CC=C11919.9Standard polar33892256
N-Benzylprop-2-yn-1-amineC#CCNCC1=CC=CC=C11255.9Standard non polar33892256
N-Benzylprop-2-yn-1-amineC#CCNCC1=CC=CC=C11231.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Benzylprop-2-yn-1-amine,1TMS,isomer #1C#CCN(CC1=CC=CC=C1)[Si](C)(C)C1422.9Semi standard non polar33892256
N-Benzylprop-2-yn-1-amine,1TMS,isomer #1C#CCN(CC1=CC=CC=C1)[Si](C)(C)C1455.5Standard non polar33892256
N-Benzylprop-2-yn-1-amine,1TMS,isomer #1C#CCN(CC1=CC=CC=C1)[Si](C)(C)C1827.5Standard polar33892256
N-Benzylprop-2-yn-1-amine,1TBDMS,isomer #1C#CCN(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1651.5Semi standard non polar33892256
N-Benzylprop-2-yn-1-amine,1TBDMS,isomer #1C#CCN(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1666.0Standard non polar33892256
N-Benzylprop-2-yn-1-amine,1TBDMS,isomer #1C#CCN(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1955.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzylprop-2-yn-1-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-b641125b38e985b24e742021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzylprop-2-yn-1-amine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 90V, Positive-QTOFsplash10-0006-9000000000-31a46b39e7bdc766232c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 30V, Positive-QTOFsplash10-0006-9100000000-5c21f26cce29d701b9a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 45V, Positive-QTOFsplash10-0006-9000000000-795c8aca42cc7a93acc12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 75V, Positive-QTOFsplash10-0006-9000000000-19f68b175cb3b2b114b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 60V, Positive-QTOFsplash10-0006-9000000000-003c3f4478cedd3f79772021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 10V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 20V, Positive-QTOFsplash10-0006-9000000000-a32e35c02fe2d027fbd52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 40V, Positive-QTOFsplash10-0006-9000000000-4924ab6e3e6e28f7f8fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 10V, Negative-QTOFsplash10-0006-0900000000-4800f4d774d528d5e5352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 20V, Negative-QTOFsplash10-0006-7900000000-201e8aaee6f1f2dc689e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Benzylprop-2-yn-1-amine 40V, Negative-QTOFsplash10-0f96-9100000000-7e02cbc30c6b864cb7082021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID89687
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99277
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]