4-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethyl]aniline

• ChemBase ID: 266980
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: n1c(nnn1CCc1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5/c16-14-8-6-12(7-9-14)10-11-20-18-15(17-19-20)13-4-2-1-3-5-13/h1-9H,10-11,16H2
• InChIKey: HMALRDVVVWAKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethyl]aniline
• Synonyms: 4-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD12582962
• PubChem SID: 164322890
• PubChem CID: 43519617

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3709507
• LogD (pH = 7.4): 3.407149
• Log P: 3.4076307
• Molar Refractivity: 102.7042 cm^3
• Polarizability: 29.92422 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%