1-(3,4,5-trimethoxyphenyl)propan-2-amine

• ChemBase ID: 1305
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O(c1cc(CC(N)C)cc(OC)c1OC)C
• Canonical SMILES: COc1cc(CC(N)C)cc(c1OC)OC
• InChI: InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
• InChIKey: WGTASENVNYJZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: trimethoxyamphetamine
• Synonyms: 3,4,5-Trimethoxyamphetamine

Database IDs

• CAS Number: 1082-88-8
• PubChem SID: 160964765; 46505648
• PubChem CID: 31016

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6872213
• LogD (pH = 7.4): -1.1313206
• Log P: 1.3312367
• Molar Refractivity: 63.0948 cm^3
• Polarizability: 24.855701 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.54
• LOG S: -2.67
• Solubility (Water): 4.79e-01 g/l

DETAILS

DrugBank - DB01516

• Drug Groups: illicit; experimental
• External Links: Wikipedia