4-[4-(dimethylamino)butoxy]-3-methoxybenzaldehyde

• ChemBase ID: 124776
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1(c(ccc(c1)C=O)OCCCCN(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCCCN(C)C
• InChI: InChI=1S/C14H21NO3/c1-15(2)8-4-5-9-18-13-7-6-12(11-16)10-14(13)17-3/h6-7,10-11H,4-5,8-9H2,1-3H3
• InChIKey: YFFXELCFMUCLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)butoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[4-(dimethylamino)butoxy]-3-methoxybenzaldehyde
• Synonyms: 4-(4-(dimethylamino)butoxy)-3-methoxybenzaldehyde

Database IDs

• PubChem SID: 162219129
• PubChem CID: 50874379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4691333
• LogD (pH = 7.4): -0.39011824
• Log P: 1.9663726
• Molar Refractivity: 73.0975 cm^3
• Polarizability: 27.99086 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds