2-(benzylamino)-2-methylpropanenitrile hydrochloride

• ChemBase ID: 66024
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N#CC(NCc1ccccc1)(C)C.Cl
• Canonical SMILES: N#CC(NCc1ccccc1)(C)C.Cl
• InChI: InChI=1S/C11H14N2.ClH/c1-11(2,9-12)13-8-10-6-4-3-5-7-10;/h3-7,13H,8H2,1-2H3;1H
• InChIKey: DGVBSAUCRDDHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-methylpropanenitrile hydrochloride
• IUPAC Traditional name: 2-(benzylamino)-2-methylpropanenitrile hydrochloride
• Synonyms: 2-(Benzylamino)-2-methylpropanenitrile hydrochloride

Database IDs

• MDL Number: MFCD22126125
• PubChem SID: 162031763
• PubChem CID: 13437415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.821413
• LogD (pH = 7.4): 2.0648727
• Log P: 2.069057
• Molar Refractivity: 53.5771 cm^3
• Polarizability: 20.927168 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 132 °C; 129-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%