{[(2R,3S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidin-3-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 18590
• Molecular Formular: C16H27ClN2O2
• Molecular Mass: 314.85078
• Monoisotopic Mass: 314.17610579
• SMILES: C1[C@H]([C@@H](N(C1)CC)c1c(cc(cc1)OC)OC)CNC.Cl
• Canonical SMILES: CNC[C@@H]1CCN([C@H]1c1ccc(cc1OC)OC)CC.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c1-5-18-9-8-12(11-17-2)16(18)14-7-6-13(19-3)10-15(14)20-4;/h6-7,10,12,16-17H,5,8-9,11H2,1-4H3;1H/t12-,16+;/m0./s1
• InChIKey: QNGVTXDGQLUEPL-CVHDTDHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidin-3-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[(2R,3S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidin-3-yl]methyl}(methyl)amine hydrochloride
• Synonyms: [(2R,3S)-2-(2,4-Dimethoxy-phenyl)-1-ethyl-pyrrolidin-3-ylmethyl]-methyl-amine hydrochloride

Database IDs

• MDL Number: MFCD08687602
• PubChem SID: 160981897
• PubChem CID: 45075177

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.422791
• LogD (pH = 7.4): -1.3416897
• Log P: 1.7172221
• Molar Refractivity: 82.2205 cm^3
• Polarizability: 32.4225 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false