2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C14H18Cl2N2O2 — CID 124612707

IUPAC2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNC[C@@H]1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-17-7-10-4-5-18(8-10)14(19)9-20-11-2-3-12(15)13(16)6-11/h2-3,6,10,17H,4-5,7-9H2,1H3/t10-/m0/s1
InChIKeyBDOOJERDCXQCOY-JTQLQIEISA-N
MW317.22 g/mol
LogP2.44
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 124612707) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID124612707
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNC[C@@H]1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H18Cl2N2O2/c1-17-7-10-4-5-18(8-10)14(19)9-20-11-2-3-12(15)13(16)6-11/h2-3,6,10,17H,4-5,7-9H2,1H3/t10-/m0/s1
InChIKeyBDOOJERDCXQCOY-JTQLQIEISA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
CID 138623889
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
2-(4-chloro-3-fluorophenoxy)-N-[[1-[2-(4-chloro-3-fluorophenoxy)acetyl]pyrrolidin-3-yl]methyl]acetamide
CID 155069111
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119394834
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119538496

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 124612707) is 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNC[C@@H]1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is BDOOJERDCXQCOY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-17-7-10-4-5-18(8-10)14(19)9-20-11-2-3-12(15)13(16)6-11/h2-3,6,10,17H,4-5,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 317.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124612707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).