N-methyl-4-(methylamino)butanamide hydrochloride

• ChemBase ID: 242845
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=O)(NC)CCCNC.Cl
• Canonical SMILES: CNCCCC(=O)NC.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-7-5-3-4-6(9)8-2;/h7H,3-5H2,1-2H3,(H,8,9);1H
• InChIKey: MOWJCCMTOONXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(methylamino)butanamide hydrochloride
• IUPAC Traditional name: N-methyl-4-(methylamino)butanamide hydrochloride
• Synonyms: N-methyl-4-(methylamino)butanamide hydrochloride

Database IDs

• MDL Number: MFCD22578524
• PubChem SID: 164298755
• PubChem CID: 71757091

CALCULATED PROPERTIES

• Acid pKa: 16.548298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0045257
• LogD (pH = 7.4): -3.56039
• Log P: -0.77248776
• Molar Refractivity: 36.9513 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.789

Product Information

• Purity: 95%