3-[(3-hydroxypropyl)amino]-N-methylpropanamide

• ChemBase ID: 24495
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: C(=O)(CCNCCCO)NC
• Canonical SMILES: OCCCNCCC(=O)NC
• InChI: InChI=1S/C7H16N2O2/c1-8-7(11)3-5-9-4-2-6-10/h9-10H,2-6H2,1H3,(H,8,11)
• InChIKey: XQRXCSBUPHBNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687376
• PubChem SID: 160987802
• PubChem CID: 28307204

CALCULATED PROPERTIES

• Acid pKa: 15.763769
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.843956
• LogD (pH = 7.4): -3.6554332
• Log P: -1.6912912
• Molar Refractivity: 43.354 cm^3
• Polarizability: 16.996344 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false