3-[(3-hydroxypropyl)amino]propanamide

• ChemBase ID: 24266
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: C(=O)(CCNCCCO)N
• Canonical SMILES: OCCCNCCC(=O)N
• InChI: InChI=1S/C6H14N2O2/c7-6(10)2-4-8-3-1-5-9/h8-9H,1-5H2,(H2,7,10)
• InChIKey: IQGKGWQRJXASRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypropyl)amino]propanamide
• IUPAC Traditional name: 3-[(3-hydroxypropyl)amino]propanamide
• Synonyms: 3-[(3-Hydroxypropyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687240
• PubChem SID: 160987573
• PubChem CID: 28306941

CALCULATED PROPERTIES

• Acid pKa: 15.853953
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.067696
• LogD (pH = 7.4): -3.879431
• Log P: -1.9149673
• Molar Refractivity: 38.4573 cm^3
• Polarizability: 15.164111 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false