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

• ChemBase ID: 275700
• Molecular Formular: C10H15Cl2N
• Molecular Mass: 220.1388
• Monoisotopic Mass: 219.05815485
• SMILES: c1(Cl)ccc(CC(N)CC)cc1.Cl
• Canonical SMILES: CCC(Cc1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C10H14ClN.ClH/c1-2-10(12)7-8-3-5-9(11)6-4-8;/h3-6,10H,2,7,12H2,1H3;1H
• InChIKey: ONHHOFHHYPUSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08450627
• PubChem SID: 164331610
• PubChem CID: 54593819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.088758126
• LogD (pH = 7.4): 0.4430058
• Log P: 2.9308176
• Molar Refractivity: 53.034 cm^3
• Polarizability: 21.005486 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%