{2-[4-(1H-pyrazol-1-ylmethyl)phenyl]phenyl}methanamine

• ChemBase ID: 268790
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1(nccc1)Cc1ccc(c2c(CN)cccc2)cc1
• Canonical SMILES: NCc1ccccc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C17H17N3/c18-12-16-4-1-2-5-17(16)15-8-6-14(7-9-15)13-20-11-3-10-19-20/h1-11H,12-13,18H2
• InChIKey: FAHVNDHVCZSKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1H-pyrazol-1-ylmethyl)phenyl]phenyl}methanamine
• IUPAC Traditional name: {2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl}methanamine
• Synonyms: {2-[4-(1H-pyrazol-1-ylmethyl)phenyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09040731
• PubChem SID: 164324700
• PubChem CID: 16228778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.104360424
• LogD (pH = 7.4): 0.69225085
• Log P: 2.8985727
• Molar Refractivity: 93.1836 cm^3
• Polarizability: 32.920692 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%