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

• ChemBase ID: 24462
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: C(=O)(CCNC(C)C)NC
• Canonical SMILES: CNC(=O)CCNC(C)C
• InChI: InChI=1S/C7H16N2O/c1-6(2)9-5-4-7(10)8-3/h6,9H,4-5H2,1-3H3,(H,8,10)
• InChIKey: XRNMWDXTWCXBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(propan-2-yl)amino]propanamide
• IUPAC Traditional name: 3-(isopropylamino)-N-methylpropanamide
• Synonyms: 3-(Isopropylamino)-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687348
• PubChem SID: 160987769
• PubChem CID: 28307158

CALCULATED PROPERTIES

• Acid pKa: 16.571604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.493315
• LogD (pH = 7.4): -2.630423
• Log P: -0.287766
• Molar Refractivity: 41.3637 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false