methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride

C13H20Cl4N2O2 — CID 54592551

IUPACmethyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride
SMILESCOC(=O)C(NCCN(C)C)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C13H18Cl2N2O2.2ClH/c1-17(2)7-6-16-12(13(18)19-3)9-4-5-10(14)11(15)8-9;;/h4-5,8,12,16H,6-7H2,1-3H3;2*1H
InChIKeyKMDIRTKKHFWRPD-UHFFFAOYSA-N
MW378.13 g/mol
LogP3.20
Rot. Bonds6

About methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride

methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride (PubChem CID 54592551) has the molecular formula C13H20Cl4N2O2 and a molecular weight of 378.13 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride
PubChem CID54592551
Molecular FormulaC13H20Cl4N2O2
Molecular Weight378.13 g/mol
Exact Mass376.03
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride
SMILESCOC(=O)C(NCCN(C)C)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C13H18Cl2N2O2.2ClH/c1-17(2)7-6-16-12(13(18)19-3)9-4-5-10(14)11(15)8-9;;/h4-5,8,12,16H,6-7H2,1-3H3;2*1H
InChIKeyKMDIRTKKHFWRPD-UHFFFAOYSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.13
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride (CID 54592551) is methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride is COC(=O)C(NCCN(C)C)c1ccc(Cl)c(Cl)c1.Cl.Cl.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride?
The InChIKey is KMDIRTKKHFWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2.2ClH/c1-17(2)7-6-16-12(13(18)19-3)9-4-5-10(14)11(15)8-9;;/h4-5,8,12,16H,6-7H2,1-3H3;2*1H.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride?
methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride has a molecular weight of 378.13 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetate;dihydrochloride is sourced from PubChem (CID 54592551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).