1-(3-methylbutyl)-1H-1,3-benzodiazol-2-amine hydrobromide

• ChemBase ID: 235394
• Molecular Formular: C12H18BrN3
• Molecular Mass: 284.19542
• Monoisotopic Mass: 283.06840959
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)N.Br
• Canonical SMILES: CC(CCn1c(N)nc2c1cccc2)C.Br
• InChI: InChI=1S/C12H17N3.BrH/c1-9(2)7-8-15-11-6-4-3-5-10(11)14-12(15)13;/h3-6,9H,7-8H2,1-2H3,(H2,13,14);1H
• InChIKey: IXZDEESJELOJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-1,3-benzodiazol-2-amine hydrobromide
• IUPAC Traditional name: 1-(3-methylbutyl)-1,3-benzodiazol-2-amine hydrobromide
• Synonyms: 1-(3-methylbutyl)-1H-1,3-benzodiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD22056413
• PubChem SID: 164291304
• PubChem CID: 71755501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.558127
• LogD (pH = 7.4): 2.3546076
• Log P: 2.9494221
• Molar Refractivity: 62.4611 cm^3
• Polarizability: 24.951788 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%