4-chloro-3-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]aniline

• ChemBase ID: 273285
• Molecular Formular: C15H14ClN3
• Molecular Mass: 271.74476
• Monoisotopic Mass: 271.08762514
• SMILES: n1(c(nc2c1cccc2)C)Cc1c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cn1c(C)nc2c1cccc2)Cl
• InChI: InChI=1S/C15H14ClN3/c1-10-18-14-4-2-3-5-15(14)19(10)9-11-8-12(17)6-7-13(11)16/h2-8H,9,17H2,1H3
• InChIKey: KXRLDAQDFLIDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]aniline
• IUPAC Traditional name: 4-chloro-3-[(2-methyl-1,3-benzodiazol-1-yl)methyl]aniline
• Synonyms: 4-chloro-3-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]aniline

Database IDs

• MDL Number: MFCD12655680
• PubChem SID: 164329195
• PubChem CID: 43350085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4404554
• LogD (pH = 7.4): 3.0837848
• Log P: 3.1058366
• Molar Refractivity: 78.4237 cm^3
• Polarizability: 30.767607 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.134

Product Information

• Purity: 95%