4-chloro-N-[(3-methylphenyl)methyl]aniline

• ChemBase ID: 29401
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: N(c1ccc(Cl)cc1)Cc1cc(ccc1)C
• Canonical SMILES: Clc1ccc(cc1)NCc1cccc(c1)C
• InChI: InChI=1S/C14H14ClN/c1-11-3-2-4-12(9-11)10-16-14-7-5-13(15)6-8-14/h2-9,16H,10H2,1H3
• InChIKey: OVKUNKLMLXLBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(3-methylphenyl)methyl]aniline
• IUPAC Traditional name: 4-chloro-N-[(3-methylphenyl)methyl]aniline
• Synonyms: 4-Chloro-N-(3-methylbenzyl)aniline

Database IDs

• MDL Number: MFCD03210613
• PubChem SID: 160992708
• PubChem CID: 28308717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.282749
• LogD (pH = 7.4): 4.287897
• Log P: 4.287963
• Molar Refractivity: 70.7104 cm^3
• Polarizability: 26.530237 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