1-(2,5-dimethoxyphenyl)propan-2-amine

• ChemBase ID: 1264
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: O(c1c(CC(N)C)cc(OC)cc1)C
• Canonical SMILES: COc1ccc(c(c1)CC(N)C)OC
• InChI: InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3
• InChIKey: LATVFYDIBMDBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: @2,5-dimethoxyamphetamine
• Synonyms: 2,5-Dimethoxyamphetamine

Database IDs

• CAS Number: 2801-68-5
• PubChem SID: 160964724; 46507168
• PubChem CID: 62787

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5264212
• LogD (pH = 7.4): -0.90963775
• Log P: 1.4889079
• Molar Refractivity: 56.6316 cm^3
• Polarizability: 22.335976 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -2.19
• Solubility (Water): 1.25e+00 g/l

DETAILS

DrugBank - DB01465

Drug information: illicit; experimental