{1-[4-(propan-2-yl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methanamine

• ChemBase ID: 117010
• Molecular Formular: C11H15N5
• Molecular Mass: 217.2703
• Monoisotopic Mass: 217.13274551
• SMILES: n1(c(nnn1)CN)c1ccc(cc1)C(C)C
• Canonical SMILES: NCc1nnnn1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H15N5/c1-8(2)9-3-5-10(6-4-9)16-11(7-12)13-14-15-16/h3-6,8H,7,12H2,1-2H3
• InChIKey: MVGOZAISSHROLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(propan-2-yl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methanamine
• IUPAC Traditional name: [1-(4-isopropylphenyl)-1,2,3,4-tetrazol-5-yl]methanamine
• Synonyms: {[1-(4-isopropylphenyl)-1H-tetrazol-5-yl]methyl}amine hydrocloride

Database IDs

• PubChem SID: 162107130
• PubChem CID: 52373962

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6917392
• LogD (pH = 7.4): 0.97657543
• Log P: 1.4546142
• Molar Refractivity: 64.9841 cm^3
• Polarizability: 24.468843 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.746

Product Information

• Purity: 95%
• Salt Data: HCl