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

• ChemBase ID: 278834
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N1(CC=CC1)CCN
• Canonical SMILES: NCCN1CC=CC1
• InChI: InChI=1S/C6H12N2/c7-3-6-8-4-1-2-5-8/h1-2H,3-7H2
• InChIKey: XGMDRQWOPUUQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dihydropyrrol-1-yl)ethanamine
• Synonyms: 2-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD19216348
• PubChem SID: 164334744
• PubChem CID: 12973656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6560655
• LogD (pH = 7.4): -2.4513125
• Log P: -0.2511236
• Molar Refractivity: 36.2875 cm^3
• Polarizability: 13.884445 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%