[(3,5-dimethylphenyl)(pyridin-3-yl)methyl](ethyl)amine

• ChemBase ID: 271263
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: c1(C(c2cnccc2)NCC)cc(cc(c1)C)C
• Canonical SMILES: CCNC(c1cc(C)cc(c1)C)c1cccnc1
• InChI: InChI=1S/C16H20N2/c1-4-18-16(14-6-5-7-17-11-14)15-9-12(2)8-13(3)10-15/h5-11,16,18H,4H2,1-3H3
• InChIKey: RIZHPJZLPBGORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethylphenyl)(pyridin-3-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(3,5-dimethylphenyl)(pyridin-3-yl)methyl](ethyl)amine
• Synonyms: [(3,5-dimethylphenyl)(pyridin-3-yl)methyl](ethyl)amine

Database IDs

• MDL Number: MFCD12831886
• PubChem SID: 164327173
• PubChem CID: 50987974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5142391
• LogD (pH = 7.4): 2.0770442
• Log P: 3.4818132
• Molar Refractivity: 76.2629 cm^3
• Polarizability: 29.66204 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%