methyl(1H-pyrrol-2-ylmethyl)amine

• ChemBase ID: 285996
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: [nH]1c(ccc1)CNC
• Canonical SMILES: CNCc1ccc[nH]1
• InChI: InChI=1S/C6H10N2/c1-7-5-6-3-2-4-8-6/h2-4,7-8H,5H2,1H3
• InChIKey: NOARPNKCSMTOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1H-pyrrol-2-ylmethyl)amine
• IUPAC Traditional name: methyl(1H-pyrrol-2-ylmethyl)amine
• Synonyms: methyl(1H-pyrrol-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD09965839
• PubChem SID: 180671527
• PubChem CID: 13067930

CALCULATED PROPERTIES

• Acid pKa: 17.223059
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.5764008
• LogD (pH = 7.4): -1.2438886
• Log P: 0.5314799
• Molar Refractivity: 33.9423 cm^3
• Polarizability: 13.253716 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.116

Product Information

• Purity: 95%