2-(4-aminophenyl)-2-methylpropanenitrile hydrochloride

• ChemBase ID: 277161
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: N#CC(c1ccc(N)cc1)(C)C.Cl
• Canonical SMILES: N#CC(c1ccc(cc1)N)(C)C.Cl
• InChI: InChI=1S/C10H12N2.ClH/c1-10(2,7-11)8-3-5-9(12)6-4-8;/h3-6H,12H2,1-2H3;1H
• InChIKey: ULYQENNPXLBNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-2-methylpropanenitrile hydrochloride
• IUPAC Traditional name: 2-(4-aminophenyl)-2-methylpropanenitrile hydrochloride
• Synonyms: 2-(4-aminophenyl)-2-methylpropanenitrile hydrochloride

Database IDs

• MDL Number: MFCD19686342
• PubChem SID: 164333071
• PubChem CID: 54594521

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9158348
• LogD (pH = 7.4): 1.9387178
• Log P: 1.9390177
• Molar Refractivity: 50.1208 cm^3
• Polarizability: 18.681498 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%