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

• ChemBase ID: 31196
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(CCOc2c(N)cccc2)CCCC1
• Canonical SMILES: Nc1ccccc1OCCN1CCCC1
• InChI: InChI=1S/C12H18N2O/c13-11-5-1-2-6-12(11)15-10-9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-10,13H2
• InChIKey: JTDDQVZMAYCEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07396660
• PubChem SID: 160994503
• PubChem CID: 6493754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7560335
• LogD (pH = 7.4): -0.11788743
• Log P: 1.4110906
• Molar Refractivity: 62.7817 cm^3
• Polarizability: 23.999334 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false