2-ethyl-1-(pyrrolidin-2-ylmethyl)-1H-imidazole

• ChemBase ID: 284382
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1(c(ncc1)CC)CC1NCCC1
• Canonical SMILES: CCc1nccn1CC1CCCN1
• InChI: InChI=1S/C10H17N3/c1-2-10-12-6-7-13(10)8-9-4-3-5-11-9/h6-7,9,11H,2-5,8H2,1H3
• InChIKey: UFCIBZMBMGFIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-(pyrrolidin-2-ylmethyl)-1H-imidazole
• IUPAC Traditional name: 2-ethyl-1-(pyrrolidin-2-ylmethyl)imidazole
• Synonyms: 2-ethyl-1-(pyrrolidin-2-ylmethyl)-1H-imidazole

Database IDs

• MDL Number: MFCD16075789
• PubChem SID: 180669913
• PubChem CID: 61685971

CALCULATED PROPERTIES

• Molar Refractivity: 52.9127 cm^3
• Polarizability: 20.672007 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1572278
• LogD (pH = 7.4): -2.1630325
• Log P: 1.0032135

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%