N-[3-(methylamino)propyl]acetamide hydrobromide

• ChemBase ID: 276270
• Molecular Formular: C6H15BrN2O
• Molecular Mass: 211.1001
• Monoisotopic Mass: 210.03677511
• SMILES: C(=O)(NCCCNC)C.Br
• Canonical SMILES: CNCCCNC(=O)C.Br
• InChI: InChI=1S/C6H14N2O.BrH/c1-6(9)8-5-3-4-7-2;/h7H,3-5H2,1-2H3,(H,8,9);1H
• InChIKey: ACVFXDIJQYECNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]acetamide hydrobromide
• IUPAC Traditional name: N-[3-(methylamino)propyl]acetamide hydrobromide
• Synonyms: N-[3-(methylamino)propyl]acetamide hydrobromide

Database IDs

• MDL Number: MFCD19382109
• PubChem SID: 164332180
• PubChem CID: 54594093

CALCULATED PROPERTIES

• Acid pKa: 16.480862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.340385
• LogD (pH = 7.4): -3.8276868
• Log P: -1.111056
• Molar Refractivity: 36.9524 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: 111 - 113°C
• Hydrophobicity(logP): -0.789

Product Information

• Purity: 95%