[(2-chlorophenyl)methyl][(2-methoxyphenyl)methyl]amine

• ChemBase ID: 28776
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c1(c(Cl)cccc1)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNCc1ccccc1Cl
• InChI: InChI=1S/C15H16ClNO/c1-18-15-9-5-3-7-13(15)11-17-10-12-6-2-4-8-14(12)16/h2-9,17H,10-11H2,1H3
• InChIKey: RYMKQWGZWMFKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][(2-methoxyphenyl)methyl]amine
• Synonyms: (2-Chlorophenyl)-N-(2-methoxybenzyl)methanamine

Database IDs

• MDL Number: MFCD04555653
• PubChem SID: 160992083
• PubChem CID: 964885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3989965
• LogD (pH = 7.4): 3.1179945
• Log P: 3.7024412
• Molar Refractivity: 75.1866 cm^3
• Polarizability: 29.515247 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false