3,4-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}aniline

• ChemBase ID: 244655
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: c1(CNc2cc(c(cc2)C)C)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CNc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H21NO/c1-4-11-20-18-8-6-5-7-16(18)13-19-17-10-9-14(2)15(3)12-17/h4-10,12,19H,1,11,13H2,2-3H3
• InChIKey: YLOCTCWBOBPITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3,4-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}aniline
• Synonyms: N-[2-(allyloxy)benzyl]-N-(3,4-dimethylphenyl)amine

Database IDs

• MDL Number: MFCD04574242
• PubChem SID: 164300565
• PubChem CID: 4961794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7405324
• LogD (pH = 7.4): 4.770522
• Log P: 4.7709184
• Molar Refractivity: 86.5727 cm^3
• Polarizability: 32.44449 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.73

Product Information

• Purity: 95%