2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-phenylethan-1-amine; perchloric acid

• ChemBase ID: 253163
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: c1(nc2c(n1C)cccc2)CC(c1ccccc1)N.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.NC(c1ccccc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H17N3.ClHO4/c1-19-15-10-6-5-9-14(15)18-16(19)11-13(17)12-7-3-2-4-8-12;2-1(3,4)5/h2-10,13H,11,17H2,1H3;(H,2,3,4,5)
• InChIKey: YWVPMAXSRSUEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-phenylethan-1-amine; perchloric acid
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)-1-phenylethanamine; perchloric acid
• Synonyms: perchloric acid compound with 2-(1-methyl-1H-benzimidazol-2-yl)-1-phenylethanamine

Database IDs

• MDL Number: MFCD08729307
• PubChem SID: 164309073
• PubChem CID: 17552708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5314438
• LogD (pH = 7.4): 0.5881508
• Log P: 2.703368
• Molar Refractivity: 76.6478 cm^3
• Polarizability: 31.228653 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%