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

• ChemBase ID: 244503
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: c1([nH]ccc1)C(N)C
• Canonical SMILES: CC(c1ccc[nH]1)N
• InChI: InChI=1S/C6H10N2/c1-5(7)6-3-2-4-8-6/h2-5,8H,7H2,1H3
• InChIKey: KYCDNQPIQHCAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07357481
• PubChem SID: 164300413
• PubChem CID: 16641592

CALCULATED PROPERTIES

• Acid pKa: 17.154665
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.4470177
• LogD (pH = 7.4): -1.3459415
• Log P: 0.5154745
• Molar Refractivity: 33.5865 cm^3
• Polarizability: 13.253371 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0090

Product Information

• Purity: 95%