2-(3-chlorophenyl)propan-2-amine

• ChemBase ID: 277354
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(C(N)(C)C)cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(N)(C)C
• InChI: InChI=1S/C9H12ClN/c1-9(2,11)7-4-3-5-8(10)6-7/h3-6H,11H2,1-2H3
• InChIKey: RJFOLCUYDLFKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)propan-2-amine
• IUPAC Traditional name: 2-(3-chlorophenyl)propan-2-amine
• Synonyms: 2-(3-chlorophenyl)propan-2-amine

Database IDs

• CAS Number: 17790-50-0
• MDL Number: MFCD09904108
• PubChem SID: 164333264
• PubChem CID: 13569521

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.6122391
• LogD (pH = 7.4): 0.053533018
• Log P: 2.4002106
• Molar Refractivity: 48.3932 cm^3
• Polarizability: 19.239115 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.515

Product Information

• Purity: 95%; 98%