2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride

C12H20Cl4N2O3 — CID 47002587

IUPAC2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride
SMILESCN(C)CCNC(C(=O)O)c1ccc(Cl)c(Cl)c1.Cl.Cl.O
InChIInChI=1S/C12H16Cl2N2O2.2ClH.H2O/c1-16(2)6-5-15-11(12(17)18)8-3-4-9(13)10(14)7-8;;;/h3-4,7,11,15H,5-6H2,1-2H3,(H,17,18);2*1H;1H2
InChIKeyFJCGHTJGBATVKO-UHFFFAOYSA-N
MW382.12 g/mol
LogP2.29
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride

2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride (PubChem CID 47002587) has the molecular formula C12H20Cl4N2O3 and a molecular weight of 382.12 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride
PubChem CID47002587
Molecular FormulaC12H20Cl4N2O3
Molecular Weight382.12 g/mol
Exact Mass380.02
IUPAC Name2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride
SMILESCN(C)CCNC(C(=O)O)c1ccc(Cl)c(Cl)c1.Cl.Cl.O
InChIInChI=1S/C12H16Cl2N2O2.2ClH.H2O/c1-16(2)6-5-15-11(12(17)18)8-3-4-9(13)10(14)7-8;;;/h3-4,7,11,15H,5-6H2,1-2H3,(H,17,18);2*1H;1H2
InChIKeyFJCGHTJGBATVKO-UHFFFAOYSA-N
XLogP2.29
TPSA84.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride (CID 47002587) is 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride is CN(C)CCNC(C(=O)O)c1ccc(Cl)c(Cl)c1.Cl.Cl.O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride?
The InChIKey is FJCGHTJGBATVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2.2ClH.H2O/c1-16(2)6-5-15-11(12(17)18)8-3-4-9(13)10(14)7-8;;;/h3-4,7,11,15H,5-6H2,1-2H3,(H,17,18);2*1H;1H2.
What are the key properties of 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride?
2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride has a molecular weight of 382.12 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid;hydrate;dihydrochloride is sourced from PubChem (CID 47002587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).