3-[(cyclopropylmethyl)amino]propanenitrile

• ChemBase ID: 270373
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CCCNCC1CC1
• Canonical SMILES: N#CCCNCC1CC1
• InChI: InChI=1S/C7H12N2/c8-4-1-5-9-6-7-2-3-7/h7,9H,1-3,5-6H2
• InChIKey: TXBNHIOKNSJQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(cyclopropylmethyl)amino]propanenitrile
• Synonyms: 3-[(cyclopropylmethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11165140
• PubChem SID: 164326283
• PubChem CID: 18348907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2475939
• LogD (pH = 7.4): -0.52067703
• Log P: 0.3606437
• Molar Refractivity: 36.3987 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.256

Product Information

• Purity: 95%