1-{1-[2-hydroxy-3-(methylamino)propyl]-2,4-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 30980
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: n1(c(c(c(c1)C)C(=O)C)C)CC(O)CNC
• Canonical SMILES: CNCC(Cn1cc(c(c1C)C(=O)C)C)O
• InChI: InChI=1S/C12H20N2O2/c1-8-6-14(7-11(16)5-13-4)9(2)12(8)10(3)15/h6,11,13,16H,5,7H2,1-4H3
• InChIKey: CCGSLTJKGBDFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-hydroxy-3-(methylamino)propyl]-2,4-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[2-hydroxy-3-(methylamino)propyl]-2,4-dimethylpyrrol-3-yl}ethanone
• Synonyms: 1-[1-(2-Hydroxy-3-methylamino-propyl)-2,4-dimethyl-1H-pyrrol-3-yl]-ethanone

Database IDs

• MDL Number: MFCD05668699
• PubChem SID: 160994287
• PubChem CID: 3159840

CALCULATED PROPERTIES

• Acid pKa: 14.424738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.640473
• LogD (pH = 7.4): -1.6720239
• Log P: 0.5526979
• Molar Refractivity: 64.9941 cm^3
• Polarizability: 24.734999 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false