N-(oxan-4-ylmethyl)-3-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 241478
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1(nccc1)c1cc(NCC2CCOCC2)ccc1
• Canonical SMILES: O1CCC(CC1)CNc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H19N3O/c1-3-14(16-12-13-5-9-19-10-6-13)11-15(4-1)18-8-2-7-17-18/h1-4,7-8,11,13,16H,5-6,9-10,12H2
• InChIKey: GWNWTZAMKYCZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17968347
• PubChem SID: 164297388
• PubChem CID: 62385985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8193293
• LogD (pH = 7.4): 1.9516507
• Log P: 1.9536293
• Molar Refractivity: 77.907 cm^3
• Polarizability: 29.564386 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%