1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine hydrochloride

• ChemBase ID: 275751
• Molecular Formular: C12H19Cl2N
• Molecular Mass: 248.19196
• Monoisotopic Mass: 247.08945497
• SMILES: C(C(C)(C)C)(Cc1ccc(Cl)cc1)N.Cl
• Canonical SMILES: NC(C(C)(C)C)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H18ClN.ClH/c1-12(2,3)11(14)8-9-4-6-10(13)7-5-9;/h4-7,11H,8,14H2,1-3H3;1H
• InChIKey: GOFXFSAGJUCZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine hydrochloride
• Synonyms: 1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD18917411
• PubChem SID: 164331661
• PubChem CID: 54593842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6645619
• LogD (pH = 7.4): 1.3789076
• Log P: 3.6737912
• Molar Refractivity: 61.9037 cm^3
• Polarizability: 24.695332 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.782

Product Information

• Purity: 95%