2-amino-N-cyclohexylpropanamide hydrochloride

• ChemBase ID: 49749
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NC1CCCCC1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)NC1CCCCC1)N.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-7(10)9(12)11-8-5-3-2-4-6-8;/h7-8H,2-6,10H2,1H3,(H,11,12);1H
• InChIKey: QUGVPOPQJGLXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclohexylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-cyclohexylpropanamide hydrochloride
• Synonyms: 2-Amino-N-cyclohexylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562648
• PubChem SID: 162054512
• PubChem CID: 13992970

CALCULATED PROPERTIES

• Acid pKa: 15.908953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0168495
• LogD (pH = 7.4): -0.38943967
• Log P: 0.6372927
• Molar Refractivity: 48.2304 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false