1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine

• ChemBase ID: 1315
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: O(c1c(CC(N)C)cc(OC)c(c1)C)C
• Canonical SMILES: COc1cc(C)c(cc1CC(N)C)OC
• InChI: InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3
• InChIKey: NTJQREUGJKIARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine
• IUPAC Traditional name: DOM
• Synonyms: 4-Methyl-2,5-dimethoxyamphetamine

Database IDs

• CAS Number: 15588-95-1
• PubChem SID: 46504804; 160964775
• PubChem CID: 85875

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0139972
• LogD (pH = 7.4): -0.41565815
• Log P: 2.0023293
• Molar Refractivity: 61.6728 cm^3
• Polarizability: 24.102198 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -2.33
• Solubility (Water): 9.69e-01 g/l

DETAILS

DrugBank - DB01528

• Drug Groups: illicit; experimental
• Description: A psychedelic phenyl isopropylamine derivative, commonly called DOM, whose mood-altering effects and mechanism of action may be similar to those of LSD. [PubChem]