3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 122594
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(c(ccc(c1)C=O)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCN1CCCC1
• InChI: InChI=1S/C14H19NO3/c1-17-14-10-12(11-16)4-5-13(14)18-9-8-15-6-2-3-7-15/h4-5,10-11H,2-3,6-9H2,1H3
• InChIKey: XXYNHDRRTINCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]benzaldehyde oxalate; 3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)benzaldehyde

Database IDs

• CAS Number: 99556-74-8
• MDL Number: MFCD05987481
• PubChem SID: 162216947
• PubChem CID: 977228

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45818225
• LogD (pH = 7.4): 1.266781
• Log P: 1.7948476
• Molar Refractivity: 71.1285 cm^3
• Polarizability: 27.263725 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true