1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 121264
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1(c(ccc1C)C)CCn1cnc2c1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)ncn2CCn1c(C)ccc1C
• InChI: InChI=1S/C15H18N4/c1-11-3-4-12(2)19(11)8-7-18-10-17-14-9-13(16)5-6-15(14)18/h3-6,9-10H,7-8,16H2,1-2H3
• InChIKey: SPQSMIXCSVASJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1,3-benzodiazol-5-amine
• Synonyms: 1-(2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl)-1H-benzo[d]imidazol-5-amine

Database IDs

• PubChem SID: 162215617
• PubChem CID: 60179176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2870233
• LogD (pH = 7.4): 2.003897
• Log P: 2.1586578
• Molar Refractivity: 78.6095 cm^3
• Polarizability: 30.160343 Å^3
• Polar Surface Area: 48.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true