2-amino-2-methyl-4-phenylbutanenitrile hydrochloride

• ChemBase ID: 257729
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N#CC(N)(CCc1ccccc1)C.Cl
• Canonical SMILES: N#CC(CCc1ccccc1)(N)C.Cl
• InChI: InChI=1S/C11H14N2.ClH/c1-11(13,9-12)8-7-10-5-3-2-4-6-10;/h2-6H,7-8,13H2,1H3;1H
• InChIKey: RFTZBJTXIIILJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-4-phenylbutanenitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-methyl-4-phenylbutanenitrile hydrochloride
• Synonyms: 2-amino-2-methyl-4-phenylbutanenitrile hydrochloride

Database IDs

• MDL Number: MFCD11505529
• PubChem SID: 164313639
• PubChem CID: 42940258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7098208
• LogD (pH = 7.4): 1.9178463
• Log P: 2.0128984
• Molar Refractivity: 53.4099 cm^3
• Polarizability: 20.929386 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%