[(4-ethylphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13209
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(CNCc2ccc(cc2)CC)cccnc1
• Canonical SMILES: CCc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C15H18N2/c1-2-13-5-7-14(8-6-13)10-17-12-15-4-3-9-16-11-15/h3-9,11,17H,2,10,12H2,1H3
• InChIKey: HPNYVMFOKBZNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethylphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(4-ethylphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (4-Ethyl-benzyl)-pyridin-3-ylmethyl-amine; N-(4-ethylbenzyl)-N-(pyridin-3-ylmethyl)amine

Database IDs

• CAS Number: 436096-79-6
• MDL Number: MFCD03446304
• PubChem SID: 160976516
• PubChem CID: 795881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.065646656
• LogD (pH = 7.4): 1.6628064
• Log P: 2.9963853
• Molar Refractivity: 71.4039 cm^3
• Polarizability: 27.897842 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.199

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%