N-[(2-chlorophenyl)methyl]-2-(propan-2-yl)aniline

• ChemBase ID: 29430
• Molecular Formular: C16H18ClN
• Molecular Mass: 259.77382
• Monoisotopic Mass: 259.11277726
• SMILES: N(c1c(C(C)C)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNc1ccccc1C(C)C
• InChI: InChI=1S/C16H18ClN/c1-12(2)14-8-4-6-10-16(14)18-11-13-7-3-5-9-15(13)17/h3-10,12,18H,11H2,1-2H3
• InChIKey: AYDMJHUMTNAAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688031
• PubChem SID: 160992737
• PubChem CID: 28308749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0134926
• LogD (pH = 7.4): 5.019474
• Log P: 5.019551
• Molar Refractivity: 79.86 cm^3
• Polarizability: 30.236113 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false