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

• ChemBase ID: 238350
• Molecular Formular: C10H15Cl2N
• Molecular Mass: 220.1388
• Monoisotopic Mass: 219.05815485
• SMILES: c1(ccc(cc1)Cl)C(N)CCC.Cl
• Canonical SMILES: CCCC(c1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C10H14ClN.ClH/c1-2-3-10(12)8-4-6-9(11)7-5-8;/h4-7,10H,2-3,12H2,1H3;1H
• InChIKey: USYRLMNPVAHJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375376
• PubChem SID: 164294260
• PubChem CID: 71756153

CALCULATED PROPERTIES

• Molar Refractivity: 52.88 cm^3
• Polarizability: 21.083435 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08185552
• LogD (pH = 7.4): 0.85379416
• Log P: 3.086725

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.174

Product Information

• Purity: 95%