dimethyl({2-[3-(trimethyl-1H-pyrazol-4-yl)phenyl]ethyl})amine

• ChemBase ID: 127201
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: Cn1nc(C)c(c1C)c1cc(ccc1)CCN(C)C
• Canonical SMILES: CN(CCc1cccc(c1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H23N3/c1-12-16(13(2)19(5)17-12)15-8-6-7-14(11-15)9-10-18(3)4/h6-8,11H,9-10H2,1-5H3
• InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[3-(trimethyl-1H-pyrazol-4-yl)phenyl]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[3-(trimethylpyrazol-4-yl)phenyl]ethyl})amine
• Synonyms: E-55888

Database IDs

• PubChem SID: 162221523
• PubChem CID: 24825775
• Wikipedia Title: E-55888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6680522
• LogD (pH = 7.4): 0.841828
• Log P: 2.6093206
• Molar Refractivity: 93.1365 cm^3
• Polarizability: 32.26989 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true