N-[(2-chlorophenyl)methyl]aniline

• ChemBase ID: 29181
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: c1(CNc2ccccc2)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNc1ccccc1
• InChI: InChI=1S/C13H12ClN/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9,15H,10H2
• InChIKey: SWKUGGDNDCPQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]aniline
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]aniline
• Synonyms: N-(2-Chlorobenzyl)-N-phenylamine

Database IDs

• MDL Number: MFCD03210813
• PubChem SID: 160992488
• PubChem CID: 11481362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7645998
• LogD (pH = 7.4): 3.7744153
• Log P: 3.7745419
• Molar Refractivity: 65.6692 cm^3
• Polarizability: 24.780338 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false