1-cyclopropyl-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 235697
• Molecular Formular: C14H21Cl2N3
• Molecular Mass: 302.24264
• Monoisotopic Mass: 301.11125305
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(C1CC1)N.Cl.Cl
• Canonical SMILES: NC(C1CC1)Cn1cnc2c1cc(C)c(c2)C.Cl.Cl
• InChI: InChI=1S/C14H19N3.2ClH/c1-9-5-13-14(6-10(9)2)17(8-16-13)7-12(15)11-3-4-11;;/h5-6,8,11-12H,3-4,7,15H2,1-2H3;2*1H
• InChIKey: UHHPYNHHPGUDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-cyclopropyl-2-(5,6-dimethyl-1,3-benzodiazol-1-yl)ethanamine dihydrochloride
• Synonyms: 1-cyclopropyl-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22196436
• PubChem SID: 164291607
• PubChem CID: 71755567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0671703
• LogD (pH = 7.4): 0.063303135
• Log P: 2.5533834
• Molar Refractivity: 69.5096 cm^3
• Polarizability: 28.149202 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%