1-cyclohexanecarbonylpyrrolidin-3-amine

• ChemBase ID: 238507
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C(=O)C2CCCCC2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)C1CCCCC1
• InChI: InChI=1S/C11H20N2O/c12-10-6-7-13(8-10)11(14)9-4-2-1-3-5-9/h9-10H,1-8,12H2
• InChIKey: FOMMHHOTNLKIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonylpyrrolidin-3-amine
• IUPAC Traditional name: 1-cyclohexanecarbonylpyrrolidin-3-amine
• Synonyms: 1-cyclohexanecarbonylpyrrolidin-3-amine

Database IDs

• MDL Number: MFCD11849567
• PubChem SID: 164294417
• PubChem CID: 59657940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2932253
• LogD (pH = 7.4): -1.2630221
• Log P: 0.6817841
• Molar Refractivity: 55.9779 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%