N-(oxan-4-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 243164
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1(nnnc1)c1ccc(NCC2CCOCC2)cc1
• Canonical SMILES: O1CCC(CC1)CNc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C13H17N5O/c1-3-13(18-10-15-16-17-18)4-2-12(1)14-9-11-5-7-19-8-6-11/h1-4,10-11,14H,5-9H2
• InChIKey: COMYOZGIGDJWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: N-(oxan-4-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD17968217
• PubChem SID: 164299074
• PubChem CID: 62385921

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3643773
• LogD (pH = 7.4): 0.89182395
• Log P: 0.9052351
• Molar Refractivity: 76.4802 cm^3
• Polarizability: 27.807838 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%