3-(3-chlorophenyl)-2,2-dimethylpropan-1-amine

• ChemBase ID: 237273
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: c1(CC(CN)(C)C)cc(Cl)ccc1
• Canonical SMILES: NCC(Cc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C11H16ClN/c1-11(2,8-13)7-9-4-3-5-10(12)6-9/h3-6H,7-8,13H2,1-2H3
• InChIKey: FQIHYZXHDVXXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-2,2-dimethylpropan-1-amine
• IUPAC Traditional name: 3-(3-chlorophenyl)-2,2-dimethylpropan-1-amine
• Synonyms: 3-(3-chlorophenyl)-2,2-dimethylpropan-1-amine

Database IDs

• MDL Number: MFCD16855896
• PubChem SID: 164293183
• PubChem CID: 62739576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17106551
• LogD (pH = 7.4): 0.89981776
• Log P: 3.1792624
• Molar Refractivity: 57.5619 cm^3
• Polarizability: 22.85344 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.323

Product Information

• Purity: 95%