1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride

• ChemBase ID: 275267
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: C(=O)(CCN(C)C)C(C)(C)C.Cl
• Canonical SMILES: CN(CCC(=O)C(C)(C)C)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-9(2,3)8(11)6-7-10(4)5;/h6-7H2,1-5H3;1H
• InChIKey: NHRXYRRVZFAGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride
• IUPAC Traditional name: 1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride
• Synonyms: 1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride

Database IDs

• MDL Number: MFCD00034852
• PubChem SID: 164331177
• PubChem CID: 3041050

CALCULATED PROPERTIES

• Acid pKa: 18.102571
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8718425
• LogD (pH = 7.4): 0.8724505
• Log P: 2.0343275
• Molar Refractivity: 48.0256 cm^3
• Polarizability: 18.9108 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%