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

• ChemBase ID: 263400
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: [nH]1c(ccc1)CCN
• Canonical SMILES: NCCc1ccc[nH]1
• InChI: InChI=1S/C6H10N2/c7-4-3-6-2-1-5-8-6/h1-2,5,8H,3-4,7H2
• InChIKey: IAZZNTYMXXEHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40808-62-6
• MDL Number: MFCD08448797
• PubChem SID: 164319310
• PubChem CID: 13437360

CALCULATED PROPERTIES

• Acid pKa: 17.933283
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.8561456
• LogD (pH = 7.4): -2.2335398
• Log P: 0.15885922
• Molar Refractivity: 34.0331 cm^3
• Polarizability: 13.175362 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.039

Product Information

• Purity: 95%; 96%