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Record Information
Version3.6
Creation Date2013-07-09 16:12:18 UTC
Update Date2016-02-11 08:16:57 UTC
HMDB IDHMDB61009
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-amino-MX
Description4-amino-MX (AMX) is a metabolite of musk xylene. Musk xylene was the most widely used of the 'nitro-musks', a type of synthetic musk fragrance, which mimic natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances. Use of musk xylene has declined sharply since the mid-1980s due to safety and environmental concerns. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H17N3O4
Average Molecular Weight267.2811
Monoisotopic Molecular Weight267.121906047
IUPAC Name4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
Traditional Name4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
CAS Registry NumberNot Available
SMILES
CC1=C(N)C(C)=C(C(=C1N(=O)=O)C(C)(C)C)N(=O)=O
InChI Identifier
InChI=1S/C12H17N3O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h13H2,1-5H3
InChI KeyInChIKey=PWFQZSWKBRPKJI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilines
Direct ParentDinitroanilines
Alternative Parents
Substituents
  • Dinitroaniline
  • Phenylpropane
  • Nitrobenzene
  • Primary aromatic amine
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organic salt
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 mg/mLALOGPS
logP3.23ALOGPS
logP3.6ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)1.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area117.66 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.16 m3·mol-1ChemAxon
Polarizability26.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET01037
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61009
Metagene LinkHMDB61009
METLIN IDNot Available
PubChem Compound184815
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available