2-methyl-4-phenylbutan-2-amine hydrochloride

• ChemBase ID: 268987
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: C(N)(CCc1ccccc1)(C)C.Cl
• Canonical SMILES: CC(CCc1ccccc1)(N)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-11(2,12)9-8-10-6-4-3-5-7-10;/h3-7H,8-9,12H2,1-2H3;1H
• InChIKey: BDRSDZSQOWXYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenylbutan-2-amine hydrochloride
• IUPAC Traditional name: 2-methyl-4-phenylbutan-2-amine hydrochloride
• Synonyms: 2-methyl-4-phenylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD16817464
• PubChem SID: 164324897
• PubChem CID: 50988073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.49913517
• LogD (pH = 7.4): -0.23828673
• Log P: 2.5293958
• Molar Refractivity: 52.9444 cm^3
• Polarizability: 21.059431 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%