[(1-phenyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase ID: 247737
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(ncc(c1)CNC(C)C)c1ccccc1
• Canonical SMILES: CC(NCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C13H17N3/c1-11(2)14-8-12-9-15-16(10-12)13-6-4-3-5-7-13/h3-7,9-11,14H,8H2,1-2H3
• InChIKey: YXLAKWNIQKXAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-phenyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(1-phenylpyrazol-4-yl)methyl]amine
• Synonyms: [(1-phenyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

Database IDs

• MDL Number: MFCD02656666
• PubChem SID: 164303647
• PubChem CID: 28425118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72242004
• LogD (pH = 7.4): 0.59604436
• Log P: 2.3907962
• Molar Refractivity: 66.8351 cm^3
• Polarizability: 26.34738 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.402

Product Information

• Purity: 95%