2-amino-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-methylpentanamide

• ChemBase ID: 245665
• Molecular Formular: C13H23N3O
• Molecular Mass: 237.34122
• Monoisotopic Mass: 237.18411237
• SMILES: n1(c(ccc1C)CNC(=O)C(N)(CCC)C)C
• Canonical SMILES: CCCC(C(=O)NCc1ccc(n1C)C)(N)C
• InChI: InChI=1S/C13H23N3O/c1-5-8-13(3,14)12(17)15-9-11-7-6-10(2)16(11)4/h6-7H,5,8-9,14H2,1-4H3,(H,15,17)
• InChIKey: JFJOUGANPLJHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-methylpentanamide
• IUPAC Traditional name: 2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylpentanamide
• Synonyms: 2-amino-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-methylpentanamide

Database IDs

• MDL Number: MFCD12537429
• PubChem SID: 164301575
• PubChem CID: 54928247

CALCULATED PROPERTIES

• Acid pKa: 14.508369
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4199625
• LogD (pH = 7.4): 0.07770664
• Log P: 1.3854748
• Molar Refractivity: 70.3498 cm^3
• Polarizability: 27.181725 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%