N-(2-aminoethyl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 254619
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1(n(ccc1)C)C(=O)NCCN
• Canonical SMILES: NCCNC(=O)c1cccn1C
• InChI: InChI=1S/C8H13N3O/c1-11-6-2-3-7(11)8(12)10-5-4-9/h2-3,6H,4-5,9H2,1H3,(H,10,12)
• InChIKey: KYRHMGHAXQVVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-1-methylpyrrole-2-carboxamide
• Synonyms: N-(2-aminoethyl)-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09863328
• PubChem SID: 164310529
• PubChem CID: 28818848

CALCULATED PROPERTIES

• Acid pKa: 15.75023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4675946
• LogD (pH = 7.4): -2.2736235
• Log P: -0.5258603
• Molar Refractivity: 47.5159 cm^3
• Polarizability: 17.84813 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.066

Product Information

• Purity: 95%