3-(1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 308727
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c(n(c2c1cccc2)C)CCCN
• Canonical SMILES: NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H15N3/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12/h2-3,5-6H,4,7-8,12H2,1H3
• InChIKey: IPIKWNHOWCSDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(1-methyl-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 3-(1-methyl-1H-benzimidazol-2-yl)-1-propanamine

Database IDs

• CAS Number: 797814-91-6
• MDL Number: MFCD06010233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4033947
• LogD (pH = 7.4): -1.3049723
• Log P: 1.207789
• Molar Refractivity: 57.12 cm^3
• Polarizability: 23.434626 Å^3
• Polar Surface Area: 43.84 Å^2