[(2-chlorophenyl)methyl](propan-2-yl)amine

• ChemBase ID: 307877
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c1(CNC(C)C)c(Cl)cccc1
• Canonical SMILES: CC(NCc1ccccc1Cl)C
• InChI: InChI=1S/C10H14ClN/c1-8(2)12-7-9-5-3-4-6-10(9)11/h3-6,8,12H,7H2,1-2H3
• InChIKey: AHXJNCOFVXXIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](isopropyl)amine
• Synonyms: (2-chlorobenzyl)isopropylamine

Database IDs

• CAS Number: 46054-87-9
• MDL Number: MFCD08691701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13646208
• LogD (pH = 7.4): 1.3232886
• Log P: 2.9090223
• Molar Refractivity: 53.2782 cm^3
• Polarizability: 21.088556 Å^3
• Polar Surface Area: 12.03 Å^2