4-[cyclopentyl(methyl)amino]-1-methylpiperidine-4-carbonitrile

• ChemBase ID: 239983
• Molecular Formular: C13H23N3
• Molecular Mass: 221.34182
• Monoisotopic Mass: 221.18919775
• SMILES: C1(N(C2CCCC2)C)(C#N)CCN(CC1)C
• Canonical SMILES: CN(C1(CCN(CC1)C)C#N)C1CCCC1
• InChI: InChI=1S/C13H23N3/c1-15-9-7-13(11-14,8-10-15)16(2)12-5-3-4-6-12/h12H,3-10H2,1-2H3
• InChIKey: XKQPNYPZQUWSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclopentyl(methyl)amino]-1-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 4-[cyclopentyl(methyl)amino]-1-methylpiperidine-4-carbonitrile
• Synonyms: 4-[cyclopentyl(methyl)amino]-1-methylpiperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD09959881
• PubChem SID: 164295893
• PubChem CID: 46741287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3829452
• LogD (pH = 7.4): 0.57937557
• Log P: 1.3357568
• Molar Refractivity: 66.9561 cm^3
• Polarizability: 26.117842 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%