2-amino-N-cyclohexyl-N,3-dimethylbutanamide hydrochloride

• ChemBase ID: 48832
• Molecular Formular: C12H25ClN2O
• Molecular Mass: 248.7927
• Monoisotopic Mass: 248.16554111
• SMILES: C(=O)(N(C1CCCCC1)C)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N(C1CCCCC1)C)C(C)C.Cl
• InChI: InChI=1S/C12H24N2O.ClH/c1-9(2)11(13)12(15)14(3)10-7-5-4-6-8-10;/h9-11H,4-8,13H2,1-3H3;1H
• InChIKey: PZZFEYJMEXLAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562081
• PubChem SID: 162053595
• PubChem CID: 56831852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97085786
• LogD (pH = 7.4): 0.6137865
• Log P: 1.748464
• Molar Refractivity: 62.1227 cm^3
• Polarizability: 24.838331 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false