2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethan-1-amine

• ChemBase ID: 309544
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: n1(c(c(cc1C)CCN)C)C
• Canonical SMILES: NCCc1cc(n(c1C)C)C
• InChI: InChI=1S/C9H16N2/c1-7-6-9(4-5-10)8(2)11(7)3/h6H,4-5,10H2,1-3H3
• InChIKey: NHAYESKAGGZSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,2,5-trimethylpyrrol-3-yl)ethanamine
• Synonyms: 2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethanamine

Database IDs

• MDL Number: MFCD16766635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9190534
• LogD (pH = 7.4): -1.2073083
• Log P: 1.0903583
• Molar Refractivity: 49.2413 cm^3
• Polarizability: 18.467651 Å^3
• Polar Surface Area: 30.95 Å^2