4-(cyclopentylamino)-1-methylpiperidine-4-carbonitrile

• ChemBase ID: 239985
• Molecular Formular: C12H21N3
• Molecular Mass: 207.31524
• Monoisotopic Mass: 207.17354769
• SMILES: C1(C#N)(NC2CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)(NC1CCCC1)C#N
• InChI: InChI=1S/C12H21N3/c1-15-8-6-12(10-13,7-9-15)14-11-4-2-3-5-11/h11,14H,2-9H2,1H3
• InChIKey: FGLROCZMFJKOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentylamino)-1-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 4-(cyclopentylamino)-1-methylpiperidine-4-carbonitrile
• Synonyms: 4-(cyclopentylamino)-1-methylpiperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD09959882
• PubChem SID: 164295895
• PubChem CID: 28702861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5384519
• LogD (pH = 7.4): 0.26402554
• Log P: 0.95270884
• Molar Refractivity: 61.6614 cm^3
• Polarizability: 24.273516 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.389

Product Information

• Purity: 95%