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

• ChemBase ID: 247895
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(ncc(c1)CNC(C)C)Cc1ccccc1
• Canonical SMILES: CC(NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C14H19N3/c1-12(2)15-8-14-9-16-17(11-14)10-13-6-4-3-5-7-13/h3-7,9,11-12,15H,8,10H2,1-2H3
• InChIKey: JHDYTCCGPKKXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12403336
• PubChem SID: 164303805
• PubChem CID: 43392608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6634519
• LogD (pH = 7.4): 0.6339578
• Log P: 2.457311
• Molar Refractivity: 81.9894 cm^3
• Polarizability: 27.40683 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%