1-amino-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide

• ChemBase ID: 268146
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C(=O)(C1(N)CCCCC1)NCC=C
• Canonical SMILES: C=CCNC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C10H18N2O/c1-2-8-12-9(13)10(11)6-4-3-5-7-10/h2H,1,3-8,11H2,(H,12,13)
• InChIKey: VOZYPOAFELOPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide
• Synonyms: 1-amino-N-(prop-2-en-1-yl)cyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD09929751
• PubChem SID: 164324056
• PubChem CID: 24691482

CALCULATED PROPERTIES

• Acid pKa: 15.800118
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7997929
• LogD (pH = 7.4): -0.3329965
• Log P: 1.0279254
• Molar Refractivity: 52.939 cm^3
• Polarizability: 20.912329 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%