3,5-dichloro-4-[3-(pyrrolidin-1-yl)propoxy]aniline

• ChemBase ID: 245906
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: c1(c(cc(cc1Cl)N)Cl)OCCCN1CCCC1
• Canonical SMILES: Clc1cc(N)cc(c1OCCCN1CCCC1)Cl
• InChI: InChI=1S/C13H18Cl2N2O/c14-11-8-10(16)9-12(15)13(11)18-7-3-6-17-4-1-2-5-17/h8-9H,1-7,16H2
• InChIKey: WIINDUMBRIEUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-[3-(pyrrolidin-1-yl)propoxy]aniline
• IUPAC Traditional name: 3,5-dichloro-4-[3-(pyrrolidin-1-yl)propoxy]aniline
• Synonyms: 3,5-dichloro-4-[3-(pyrrolidin-1-yl)propoxy]aniline

Database IDs

• MDL Number: MFCD16187593
• PubChem SID: 164301816
• PubChem CID: 54961158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6366695
• LogD (pH = 7.4): 0.8219544
• Log P: 2.6791396
• Molar Refractivity: 77.2567 cm^3
• Polarizability: 29.630114 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.334

Product Information

• Purity: 95%