4-amino-N,4-dimethylpentanamide hydrochloride

• ChemBase ID: 55492
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NC)CCC(N)(C)C.Cl
• Canonical SMILES: CNC(=O)CCC(N)(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-7(2,8)5-4-6(10)9-3;/h4-5,8H2,1-3H3,(H,9,10);1H
• InChIKey: ZLJBSBVSGYZZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,4-dimethylpentanamide hydrochloride
• IUPAC Traditional name: 4-amino-N,4-dimethylpentanamide hydrochloride
• Synonyms: 4-Amino-N,4-dimethylpentanamide hydrochloride

Database IDs

• MDL Number: MFCD18071343
• PubChem SID: 162060255
• PubChem CID: 56773595

CALCULATED PROPERTIES

• Acid pKa: 16.590784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.535836
• LogD (pH = 7.4): -3.2497356
• Log P: -0.50791645
• Molar Refractivity: 41.2337 cm^3
• Polarizability: 16.35698 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