3-[2-(pyrrolidin-1-yl)ethoxy]aniline

• ChemBase ID: 270717
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(CCOc2cc(N)ccc2)CCCC1
• Canonical SMILES: Nc1cccc(c1)OCCN1CCCC1
• InChI: InChI=1S/C12H18N2O/c13-11-4-3-5-12(10-11)15-9-8-14-6-1-2-7-14/h3-5,10H,1-2,6-9,13H2
• InChIKey: YJDXLUSVVAGFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyrrolidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 3-[2-(pyrrolidin-1-yl)ethoxy]aniline
• Synonyms: 3-[2-(pyrrolidin-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD09035172
• PubChem SID: 164326627
• PubChem CID: 21941696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.826893
• LogD (pH = 7.4): -0.2553662
• Log P: 1.4110906
• Molar Refractivity: 62.7817 cm^3
• Polarizability: 23.998371 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%