4-[3-(pyrrolidin-1-yl)propoxy]aniline

• ChemBase ID: 262068
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CCCOc2ccc(N)cc2)CCCC1
• Canonical SMILES: Nc1ccc(cc1)OCCCN1CCCC1
• InChI: InChI=1S/C13H20N2O/c14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15/h4-7H,1-3,8-11,14H2
• InChIKey: TWOVRSMFLFYABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidin-1-yl)propoxy]aniline
• IUPAC Traditional name: 4-[3-(pyrrolidin-1-yl)propoxy]aniline
• Synonyms: 4-[3-(pyrrolidin-1-yl)propoxy]aniline

Database IDs

• MDL Number: MFCD11593602
• PubChem SID: 164317978
• PubChem CID: 12935385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9973427
• LogD (pH = 7.4): -0.5838547
• Log P: 1.4710504
• Molar Refractivity: 67.6471 cm^3
• Polarizability: 25.841946 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%