2-(decahydroquinolin-1-yl)acetonitrile

• ChemBase ID: 268137
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N1(C2C(CCC1)CCCC2)CC#N
• Canonical SMILES: N#CCN1CCCC2C1CCCC2
• InChI: InChI=1S/C11H18N2/c12-7-9-13-8-3-5-10-4-1-2-6-11(10)13/h10-11H,1-6,8-9H2
• InChIKey: BLOIDUVEBKSVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decahydroquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(octahydro-2H-quinolin-1-yl)acetonitrile
• Synonyms: 2-(decahydroquinolin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12144734
• PubChem SID: 164324047
• PubChem CID: 43409039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68830127
• LogD (pH = 7.4): 1.7910825
• Log P: 1.8613808
• Molar Refractivity: 53.4072 cm^3
• Polarizability: 20.904577 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%