N-[(2-chlorophenyl)methyl]naphthalen-1-amine

• ChemBase ID: 28850
• Molecular Formular: C17H14ClN
• Molecular Mass: 267.75276
• Monoisotopic Mass: 267.08147713
• SMILES: N(c1c2c(ccc1)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNc1cccc2c1cccc2
• InChI: InChI=1S/C17H14ClN/c18-16-10-4-2-7-14(16)12-19-17-11-5-8-13-6-1-3-9-15(13)17/h1-11,19H,12H2
• InChIKey: NIYKCTBMCZDZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]naphthalen-1-amine
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]naphthalen-1-amine
• Synonyms: N-(2-Chlorobenzyl)-1-naphthalenamine

Database IDs

• MDL Number: MFCD03210812
• PubChem SID: 160992157
• PubChem CID: 14037803

CALCULATED PROPERTIES

• Acid pKa: 19.8943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.760657
• LogD (pH = 7.4): 4.763976
• Log P: 4.7640185
• Molar Refractivity: 82.1194 cm^3
• Polarizability: 32.357143 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