2-amino-N-cyclohexyl-3-methylbutanamide hydrochloride

• ChemBase ID: 49752
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C(=O)(NC1CCCCC1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)NC1CCCCC1)C(C)C.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-8(2)10(12)11(14)13-9-6-4-3-5-7-9;/h8-10H,3-7,12H2,1-2H3,(H,13,14);1H
• InChIKey: BBJIPSDKUYMLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cyclohexyl-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-cyclohexyl-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-cyclohexyl-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562651
• PubChem SID: 162054515
• PubChem CID: 56832148

CALCULATED PROPERTIES

• Acid pKa: 15.974976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1980501
• LogD (pH = 7.4): 0.38381818
• Log P: 1.5247879
• Molar Refractivity: 57.226 cm^3
• Polarizability: 22.99533 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