2-(3,5-dimethoxy-4-methylphenyl)ethan-1-amine

• ChemBase ID: 126919
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: Cc1c(cc(cc1OC)CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)C
• InChI: InChI=1S/C11H17NO2/c1-8-10(13-2)6-9(4-5-12)7-11(8)14-3/h6-7H,4-5,12H2,1-3H3
• InChIKey: LLHRMWHYJGLIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxy-4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: desoxy
• Synonyms: 3,5-Dimethoxy-4-methylphenethylamine; 2-(3,5-Dimethoxy-4-methylphenyl)ethanamine; DESOXY

Database IDs

• CAS Number: 63037-49-0
• PubChem SID: 162221245
• PubChem CID: 44350128
• CHEMBL: 127679
• Chemspider ID: 21106289
• Wikipedia Title: DESOXY

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.422987
• LogD (pH = 7.4): -0.7017669
• Log P: 1.5857543
• Molar Refractivity: 57.254 cm^3
• Polarizability: 22.259794 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true