1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine

• ChemBase ID: 312498
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: N(c1c(N)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccccc1N
• InChI: InChI=1S/C14H16N2O/c1-17-12-8-6-11(7-9-12)10-16-14-5-3-2-4-13(14)15/h2-9,16H,10,15H2,1H3
• InChIKey: WLHZVTMHNONISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
• Synonyms: (2-aminophenyl)(4-methoxybenzyl)amine

Database IDs

• CAS Number: 5729-16-8
• MDL Number: MFCD02063329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1536314
• LogD (pH = 7.4): 2.1835053
• Log P: 2.1838999
• Molar Refractivity: 72.028 cm^3
• Polarizability: 26.57564 Å^3
• Polar Surface Area: 47.28 Å^2