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

• ChemBase ID: 31616
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1(c(ccc(c1)C=O)OCCCN(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCCN(C)C
• InChI: InChI=1S/C13H19NO3/c1-14(2)7-4-8-17-12-6-5-11(10-15)9-13(12)16-3/h5-6,9-10H,4,7-8H2,1-3H3
• InChIKey: NEDZYWJEDVJORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]-3-methoxybenzaldehyde
• Synonyms: 4-(3-Dimethylamino-propoxy)-3-methoxy-benzaldehyde; 4-(3-(dimethylamino)propoxy)-3-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD08690183
• PubChem SID: 160994923
• PubChem CID: 17607039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4747995
• LogD (pH = 7.4): 0.26499784
• Log P: 1.4490099
• Molar Refractivity: 68.4529 cm^3
• Polarizability: 26.149935 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false