3-[(propan-2-yl)amino]propanamide

• ChemBase ID: 24376
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(=O)(CCNC(C)C)N
• Canonical SMILES: CC(NCCC(=O)N)C
• InChI: InChI=1S/C6H14N2O/c1-5(2)8-4-3-6(7)9/h5,8H,3-4H2,1-2H3,(H2,7,9)
• InChIKey: ONMUOFLRUZMXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)amino]propanamide
• IUPAC Traditional name: 3-(isopropylamino)propanamide
• Synonyms: N~3~-isopropyl-beta-alaninamide; 3-(Isopropylamino)propanamide

Database IDs

• CAS Number: 20101-89-7
• MDL Number: MFCD10686616
• PubChem SID: 160987683
• PubChem CID: 18768059

CALCULATED PROPERTIES

• Acid pKa: 16.975552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7170188
• LogD (pH = 7.4): -2.854398
• Log P: -0.51144207
• Molar Refractivity: 36.467 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false