1-amino-N-ethylcyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 259383
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(C1(N)CCCCC1)NCC.Cl
• Canonical SMILES: CCNC(=O)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-2-11-8(12)9(10)6-4-3-5-7-9;/h2-7,10H2,1H3,(H,11,12);1H
• InChIKey: DBLCKXOFWXPQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-ethylcyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: 1-amino-N-ethylcyclohexane-1-carboxamide hydrochloride
• Synonyms: 1-amino-N-ethylcyclohexane-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11858034
• PubChem SID: 164315293
• PubChem CID: 42948598

CALCULATED PROPERTIES

• Acid pKa: 15.979337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1743684
• LogD (pH = 7.4): -0.7077704
• Log P: 0.6534835
• Molar Refractivity: 48.5249 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%