4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase ID: 116111
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1(c(ncc1)C)CC1CCNCC1
• Canonical SMILES: Cc1nccn1CC1CCNCC1
• InChI: InChI=1S/C10H17N3/c1-9-12-6-7-13(9)8-10-2-4-11-5-3-10/h6-7,10-11H,2-5,8H2,1H3
• InChIKey: NYNAUDQASKDPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(2-methylimidazol-1-yl)methyl]piperidine
• Synonyms: 4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine; 4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine dihydrochloride

Database IDs

• CAS Number: 915923-29-4
• MDL Number: MFCD08691537
• PubChem SID: 162107056
• PubChem CID: 25794905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9382567
• LogD (pH = 7.4): -2.7105134
• Log P: 0.30587554
• Molar Refractivity: 53.3246 cm^3
• Polarizability: 20.672535 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.792

Product Information

• Purity: 95%
• Salt Data: 2 HCl