N-(3-aminopropyl)acetamide

• ChemBase ID: 254853
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(NCCCN)C
• Canonical SMILES: CC(=O)NCCCN
• InChI: InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)
• InChIKey: YFZBPSXRYCOKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)acetamide
• IUPAC Traditional name: N-(3-aminopropyl)acetamide
• Synonyms: N-(3-aminopropyl)acetamide

Database IDs

• CAS Number: 4078-13-1
• MDL Number: MFCD09863401
• PubChem SID: 164310763
• PubChem CID: 13793967

CALCULATED PROPERTIES

• Acid pKa: 16.4262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5521717
• LogD (pH = 7.4): -3.8280842
• Log P: -1.5436363
• Molar Refractivity: 32.1778 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.057

Product Information

• Purity: 95%; 95+%