3-[(1-cyclopropylethyl)amino]propanenitrile

• ChemBase ID: 270507
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: C1(CC1)C(NCCC#N)C
• Canonical SMILES: CC(C1CC1)NCCC#N
• InChI: InChI=1S/C8H14N2/c1-7(8-3-4-8)10-6-2-5-9/h7-8,10H,2-4,6H2,1H3
• InChIKey: WYVAIYVIESPXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopropylethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(1-cyclopropylethyl)amino]propanenitrile
• Synonyms: 3-[(1-cyclopropylethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11166688
• PubChem SID: 164326417
• PubChem CID: 43183193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8961173
• LogD (pH = 7.4): -0.18033285
• Log P: 0.77721876
• Molar Refractivity: 40.8175 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%