3-{[bis(prop-2-en-1-yl)amino]methyl}-4-methoxybenzaldehyde

• ChemBase ID: 283450
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1(c(ccc(c1)C=O)OC)CN(CC=C)CC=C
• Canonical SMILES: C=CCN(Cc1cc(C=O)ccc1OC)CC=C
• InChI: InChI=1S/C15H19NO2/c1-4-8-16(9-5-2)11-14-10-13(12-17)6-7-15(14)18-3/h4-7,10,12H,1-2,8-9,11H2,3H3
• InChIKey: PHNVBPBQXYWFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[bis(prop-2-en-1-yl)amino]methyl}-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-{[bis(prop-2-en-1-yl)amino]methyl}-4-methoxybenzaldehyde
• Synonyms: 3-{[bis(prop-2-en-1-yl)amino]methyl}-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD04969982
• PubChem SID: 180668981
• PubChem CID: 7017720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9543114
• LogD (pH = 7.4): 2.8877177
• Log P: 2.9319732
• Molar Refractivity: 75.9733 cm^3
• Polarizability: 28.68521 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%