3-[3-(pyrrolidin-1-yl)propoxy]benzaldehyde

• ChemBase ID: 31797
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CCCOc2cc(C=O)ccc2)CCCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCCN1CCCC1
• InChI: InChI=1S/C14H19NO2/c16-12-13-5-3-6-14(11-13)17-10-4-9-15-7-1-2-8-15/h3,5-6,11-12H,1-2,4,7-10H2
• InChIKey: TYDFLHLFIHINQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyrrolidin-1-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 3-[3-(pyrrolidin-1-yl)propoxy]benzaldehyde
• Synonyms: 3-(3-Pyrrolidin-1-yl-propoxy)-benzaldehyde; 3-(3-(pyrrolidin-1-yl)propoxy)benzaldehyde

Database IDs

• MDL Number: MFCD09675113
• PubChem SID: 160995104
• PubChem CID: 17620950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9612716
• LogD (pH = 7.4): 0.7635497
• Log P: 2.0124786
• Molar Refractivity: 69.5307 cm^3
• Polarizability: 26.587776 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false