2-(4-chlorophenyl)butan-1-amine

• ChemBase ID: 240365
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c1(ccc(cc1)Cl)C(CN)CC
• Canonical SMILES: CCC(c1ccc(cc1)Cl)CN
• InChI: InChI=1S/C10H14ClN/c1-2-8(7-12)9-3-5-10(11)6-4-9/h3-6,8H,2,7,12H2,1H3
• InChIKey: RJFMLPKMQRNGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)butan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)butan-1-amine
• Synonyms: 2-(4-chlorophenyl)butan-1-amine

Database IDs

• MDL Number: MFCD11043281
• PubChem SID: 164296275
• PubChem CID: 18542140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.20829178
• LogD (pH = 7.4): 0.5014226
• Log P: 2.8012617
• Molar Refractivity: 53.1638 cm^3
• Polarizability: 21.0049 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%