2-(3-chlorophenyl)-2-methylpropan-1-amine

• ChemBase ID: 76967
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: NCC(c1cc(ccc1)Cl)(C)C
• Canonical SMILES: NCC(c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C10H14ClN/c1-10(2,7-12)8-4-3-5-9(11)6-8/h3-6H,7,12H2,1-2H3
• InChIKey: YOMVZWQZGFLTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-methylpropan-1-amine
• Synonyms: 2-(3-chlorophenyl)-2-methylpropan-1-amine; 2-(3-Chlorophenyl)-2-methylpropylamine

Database IDs

• MDL Number: MFCD09881832
• PubChem SID: 162041866
• PubChem CID: 24252544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2507728
• LogD (pH = 7.4): 0.70737356
• Log P: 2.7346938
• Molar Refractivity: 52.9609 cm^3
• Polarizability: 21.00676 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%