2-(methylamino)propanenitrile hydrochloride

• ChemBase ID: 263130
• Molecular Formular: C4H9ClN2
• Molecular Mass: 120.58066
• Monoisotopic Mass: 120.04542598
• SMILES: N#CC(NC)C.Cl
• Canonical SMILES: CC(C#N)NC.Cl
• InChI: InChI=1S/C4H8N2.ClH/c1-4(3-5)6-2;/h4,6H,1-2H3;1H
• InChIKey: BYCUMYBDRVKCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)propanenitrile hydrochloride
• IUPAC Traditional name: 2-(methylamino)propanenitrile hydrochloride
• Synonyms: 2-(methylamino)propanenitrile hydrochloride

Database IDs

• MDL Number: MFCD13195983
• PubChem SID: 164319040
• PubChem CID: 45792251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60517216
• LogD (pH = 7.4): -0.100532904
• Log P: -0.088182054
• Molar Refractivity: 24.2512 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.732

Product Information

• Purity: 95%