N-[(4-chlorophenyl)methyl]aniline

• ChemBase ID: 262943
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: N(Cc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CNc1ccccc1
• InChI: InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9,15H,10H2
• InChIKey: JCVWTDNFPZCYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]aniline
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]aniline
• Synonyms: N-[(4-chlorophenyl)methyl]aniline

Database IDs

• MDL Number: MFCD03210840
• PubChem SID: 164318853
• PubChem CID: 10632581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7633288
• LogD (pH = 7.4): 3.7743988
• Log P: 3.7745419
• Molar Refractivity: 65.6692 cm^3
• Polarizability: 24.77561 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.802

Product Information

• Purity: 95%