3-amino-N-cyclohexylpropanamide hydrochloride

• ChemBase ID: 49751
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NC1CCCCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)NC1CCCCC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c10-7-6-9(12)11-8-4-2-1-3-5-8;/h8H,1-7,10H2,(H,11,12);1H
• InChIKey: QDDMKQCBPYHNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclohexylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-cyclohexylpropanamide hydrochloride
• Synonyms: 3-Amino-N-cyclohexylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562650
• PubChem SID: 162054514
• PubChem CID: 45922596

CALCULATED PROPERTIES

• Acid pKa: 16.187143
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6285617
• LogD (pH = 7.4): -1.406008
• Log P: 0.30554116
• Molar Refractivity: 48.4359 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false