2-(1-methyl-1H-pyrrol-2-yl)ethan-1-amine

• ChemBase ID: 306822
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1(c(ccc1)CCN)C
• Canonical SMILES: NCCc1cccn1C
• InChI: InChI=1S/C7H12N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4-5,8H2,1H3
• InChIKey: ITFDYXKCBZEBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)ethanamine
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)ethanamine

Database IDs

• CAS Number: 83732-75-6
• MDL Number: MFCD00009753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6320746
• LogD (pH = 7.4): -2.0024896
• Log P: 0.38253528
• Molar Refractivity: 38.9298 cm^3
• Polarizability: 14.937545 Å^3
• Polar Surface Area: 30.95 Å^2