2-(2,5-dimethoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 31924
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1(C(N2CCCC2)CN)c(ccc(c1)OC)OC
• Canonical SMILES: NCC(c1cc(OC)ccc1OC)N1CCCC1
• InChI: InChI=1S/C14H22N2O2/c1-17-11-5-6-14(18-2)12(9-11)13(10-15)16-7-3-4-8-16/h5-6,9,13H,3-4,7-8,10,15H2,1-2H3
• InChIKey: CIOILIJGKPQPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(2,5-Dimethoxy-phenyl)-2-pyrrolidin-1-yl-ethylamine

Database IDs

• MDL Number: MFCD09262147
• PubChem SID: 160995231
• PubChem CID: 16642880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3470545
• LogD (pH = 7.4): -0.29836157
• Log P: 1.2678808
• Molar Refractivity: 72.6881 cm^3
• Polarizability: 28.733585 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false