1-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine

• ChemBase ID: 84155
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N(c1ccccc1N)CCc1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(CCNc2ccccc2N)ccc1OC
• InChI: InChI=1S/C16H20N2O2/c1-19-15-8-7-12(11-16(15)20-2)9-10-18-14-6-4-3-5-13(14)17/h3-8,11,18H,9-10,17H2,1-2H3
• InChIKey: BKTXIZUTZYIZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
• Synonyms: N1-(3,4-dimethoxyphenethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD00207121
• PubChem SID: 162071271
• PubChem CID: 2781546

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.180075
• LogD (pH = 7.4): 2.3129027
• Log P: 2.3148897
• Molar Refractivity: 83.2462 cm^3
• Polarizability: 30.847813 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true