2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol

C16H24Cl2N2O2 — CID 70766428

IUPAC2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)C[C@@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CO
InChIInChI=1S/C16H24Cl2N2O2/c1-19(4-5-21)7-13-9-20(10-14(13)11-22)8-12-2-3-15(17)6-16(12)18/h2-3,6,13-14,21-22H,4-5,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyRDHSFNYMEPAIAQ-ZIAGYGMSSA-N
MW347.29 g/mol
LogP1.96
Rot. Bonds7

About 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol

2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol (PubChem CID 70766428) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol
PubChem CID70766428
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)C[C@@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CO
InChIInChI=1S/C16H24Cl2N2O2/c1-19(4-5-21)7-13-9-20(10-14(13)11-22)8-12-2-3-15(17)6-16(12)18/h2-3,6,13-14,21-22H,4-5,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyRDHSFNYMEPAIAQ-ZIAGYGMSSA-N
XLogP1.96
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 70748852
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70736956
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70741382
3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
CID 130531229
1-[(2,4-dichlorophenyl)methyl]-N-methylazetidine-3-carboxamide
CID 100611651
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70737753
2-[[(3R,4R)-4-(hydroxymethyl)-1-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70773940
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol (CID 70766428) is 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol is CN(CCO)C[C@@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CO.
What is the InChIKey of 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is RDHSFNYMEPAIAQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24Cl2N2O2/c1-19(4-5-21)7-13-9-20(10-14(13)11-22)8-12-2-3-15(17)6-16(12)18/h2-3,6,13-14,21-22H,4-5,7-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 347.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).