4-[2-(pyrrolidin-1-yl)ethoxy]aniline

• ChemBase ID: 31193
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(CCOc2ccc(N)cc2)CCCC1
• Canonical SMILES: Nc1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C12H18N2O/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2
• InChIKey: OTYZNDKWNPQQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 4-[2-(pyrrolidin-1-yl)ethoxy]aniline
• Synonyms: 4-(2-Pyrrolidin-1-yl-ethoxy)-phenylamine; 4-(2-(Pyrrolidin-1-yl)ethoxy)aniline

Database IDs

• CAS Number: 50609-01-3
• MDL Number: MFCD07790198
• PubChem SID: 160994500
• PubChem CID: 6493749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9064656
• LogD (pH = 7.4): -0.29364967
• Log P: 1.4110906
• Molar Refractivity: 62.7817 cm^3
• Polarizability: 23.997164 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

Product Information

• Purity: 97%