N-[3-(dimethylamino)propyl]prop-2-enamide

• ChemBase ID: 288459
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C=CC(=O)NCCCN(C)C
• Canonical SMILES: C=CC(=O)NCCCN(C)C
• InChI: InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)
• InChIKey: ADTJPOBHAXXXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]prop-2-enamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]prop-2-enamide
• Synonyms: N-(3-(Dimethylamino)propyl)acrylamide

Database IDs

• CAS Number: 3845-76-9
• MDL Number: MFCD00059902
• PubChem SID: 180673990
• PubChem CID: 77452

CALCULATED PROPERTIES

• Acid pKa: 16.467873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2955656
• LogD (pH = 7.4): -1.8643612
• Log P: 0.028285006
• Molar Refractivity: 46.8948 cm^3
• Polarizability: 17.957357 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%