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

• ChemBase ID: 255531
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: N(Cc1cc(Cl)ccc1)C(C)C
• Canonical SMILES: CC(NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C10H14ClN/c1-8(2)12-7-9-4-3-5-10(11)6-9/h3-6,8,12H,7H2,1-2H3
• InChIKey: QHMAGMOPVYVISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl](isopropyl)amine
• Synonyms: [(3-chlorophenyl)methyl](propan-2-yl)amine

Database IDs

• CAS Number: 90389-89-2
• MDL Number: MFCD06408101
• PubChem SID: 164311441
• PubChem CID: 485397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28479606
• LogD (pH = 7.4): 0.6787973
• Log P: 2.9090223
• Molar Refractivity: 53.2782 cm^3
• Polarizability: 21.084507 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%