N,1-dicyclopropyl-1H-1,3-benzodiazol-4-amine

• ChemBase ID: 282191
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1(cnc2c1cccc2NC1CC1)C1CC1
• Canonical SMILES: c1cc(NC2CC2)c2c(c1)n(cn2)C1CC1
• InChI: InChI=1S/C13H15N3/c1-2-11(15-9-4-5-9)13-12(3-1)16(8-14-13)10-6-7-10/h1-3,8-10,15H,4-7H2
• InChIKey: GWBZXBFQMPDMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dicyclopropyl-1H-1,3-benzodiazol-4-amine
• IUPAC Traditional name: N,1-dicyclopropyl-1,3-benzodiazol-4-amine
• Synonyms: N,1-dicyclopropyl-1H-1,3-benzodiazol-4-amine

Database IDs

• MDL Number: MFCD17167285
• PubChem SID: 180667722
• PubChem CID: 50986270

CALCULATED PROPERTIES

• Acid pKa: 17.220558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3033385
• LogD (pH = 7.4): 1.863641
• Log P: 1.8870872
• Molar Refractivity: 64.4814 cm^3
• Polarizability: 25.320665 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%