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

• ChemBase ID: 284381
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(c(ncc1)C)CC1NCCC1
• Canonical SMILES: Cc1nccn1CC1CCCN1
• InChI: InChI=1S/C9H15N3/c1-8-10-5-6-12(8)7-9-3-2-4-11-9/h5-6,9,11H,2-4,7H2,1H3
• InChIKey: LGXDFHZIAJFYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16075766
• PubChem SID: 180669912
• PubChem CID: 61686283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8897896
• LogD (pH = 7.4): -2.8935041
• Log P: 0.30267772
• Molar Refractivity: 48.2858 cm^3
• Polarizability: 18.829327 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%