1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine

• ChemBase ID: 234826
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: c1(cn(cc1)C)C(N)C
• Canonical SMILES: Cn1ccc(c1)C(N)C
• InChI: InChI=1S/C7H12N2/c1-6(8)7-3-4-9(2)5-7/h3-6H,8H2,1-2H3
• InChIKey: LOCUKVKZMLTDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-methylpyrrol-3-yl)ethanamine
• Synonyms: 1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD07357480
• PubChem SID: 164290736
• PubChem CID: 22891637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1893132
• LogD (pH = 7.4): -1.4642205
• Log P: 0.81914943
• Molar Refractivity: 38.6057 cm^3
• Polarizability: 15.0146475 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%