3-amino-3-cyclohexylpropanamide hydrochloride

• ChemBase ID: 286076
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(C(=O)N)C(C1CCCCC1)N.Cl
• Canonical SMILES: NC(C1CCCCC1)CC(=O)N.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h7-8H,1-6,10H2,(H2,11,12);1H
• InChIKey: HZZANZGAAPZYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602703
• PubChem SID: 180671607
• PubChem CID: 72150192

CALCULATED PROPERTIES

• Acid pKa: 16.872099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5214639
• LogD (pH = 7.4): -1.5112022
• Log P: 0.4566449
• Molar Refractivity: 47.9402 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%