3-(2,5-dihydro-1H-pyrrol-1-yl)propan-1-amine

• ChemBase ID: 285388
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N1(CC=CC1)CCCN
• Canonical SMILES: NCCCN1CC=CC1
• InChI: InChI=1S/C7H14N2/c8-4-3-7-9-5-1-2-6-9/h1-2H,3-8H2
• InChIKey: UKMYYCBNKLQIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(2,5-dihydropyrrol-1-yl)propan-1-amine
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-yl)propan-1-amine

Database IDs

• MDL Number: MFCD19204128
• PubChem SID: 180670919
• PubChem CID: 55281878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.0103006
• LogD (pH = 7.4): -3.8294156
• Log P: -0.19116387
• Molar Refractivity: 41.1529 cm^3
• Polarizability: 15.7311125 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%