2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C14H17Cl2NO3 — CID 62370957

IUPAC2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(CO)C1
InChIInChI=1S/C14H17Cl2NO3/c1-9(14(19)17-5-4-10(7-17)8-18)20-13-3-2-11(15)6-12(13)16/h2-3,6,9-10,18H,4-5,7-8H2,1H3
InChIKeyHPAJPQQIOOXMDU-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.60
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 62370957) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID62370957
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(CO)C1
InChIInChI=1S/C14H17Cl2NO3/c1-9(14(19)17-5-4-10(7-17)8-18)20-13-3-2-11(15)6-12(13)16/h2-3,6,9-10,18H,4-5,7-8H2,1H3
InChIKeyHPAJPQQIOOXMDU-UHFFFAOYSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
2-(2,4-dichlorophenoxy)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 60559245
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
2-(2,4-dichlorophenoxy)-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 86813082
(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 99808429
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 62370957) is 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(CO)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is HPAJPQQIOOXMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-9(14(19)17-5-4-10(7-17)8-18)20-13-3-2-11(15)6-12(13)16/h2-3,6,9-10,18H,4-5,7-8H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 318.20 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 62370957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).