2-methyl-1-(pyrrolidin-2-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 243559
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(nc2c1cccc2)C)CC1NCCC1
• Canonical SMILES: Cc1nc2c(n1CC1CCCN1)cccc2
• InChI: InChI=1S/C13H17N3/c1-10-15-12-6-2-3-7-13(12)16(10)9-11-5-4-8-14-11/h2-3,6-7,11,14H,4-5,8-9H2,1H3
• InChIKey: JTIXTBNEEVXQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(pyrrolidin-2-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-(pyrrolidin-2-ylmethyl)-1,3-benzodiazole
• Synonyms: 2-methyl-1-(pyrrolidin-2-ylmethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD16075762
• PubChem SID: 164299469
• PubChem CID: 61686123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.056995
• LogD (pH = 7.4): -1.3961173
• Log P: 1.7074059
• Molar Refractivity: 64.2415 cm^3
• Polarizability: 26.384905 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%