2-(4-ethoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 19088
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(C(c2ccc(cc2)OCC)CN)CCCC1
• Canonical SMILES: NCC(c1ccc(cc1)OCC)N1CCCC1
• InChI: InChI=1S/C14H22N2O/c1-2-17-13-7-5-12(6-8-13)14(11-15)16-9-3-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3
• InChIKey: IHSRNHAQSLSZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(4-Ethoxy-phenyl)-2-pyrrolidin-1-yl-ethylamine

Database IDs

• MDL Number: MFCD08437447
• PubChem SID: 160982395
• PubChem CID: 16461911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.441879
• LogD (pH = 7.4): -0.1511882
• Log P: 1.78236
• Molar Refractivity: 70.9735 cm^3
• Polarizability: 28.079023 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false