2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride

C13H18Cl3NO2 — CID 3027462

IUPAC2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H17Cl2NO2.ClH/c1-3-16(4-2)7-8-18-13(17)10-5-6-11(14)12(15)9-10;/h5-6,9H,3-4,7-8H2,1-2H3;1H
InChIKeyVCHJRRSPJKCFJO-UHFFFAOYSA-N
MW326.65 g/mol
LogP3.91
Rot. Bonds6

About 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride

2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride (PubChem CID 3027462) has the molecular formula C13H18Cl3NO2 and a molecular weight of 326.65 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride
PubChem CID3027462
Molecular FormulaC13H18Cl3NO2
Molecular Weight326.65 g/mol
Exact Mass325.04
IUPAC Name2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H17Cl2NO2.ClH/c1-3-16(4-2)7-8-18-13(17)10-5-6-11(14)12(15)9-10;/h5-6,9H,3-4,7-8H2,1-2H3;1H
InChIKeyVCHJRRSPJKCFJO-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride (CID 3027462) is 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride?
The InChIKey is VCHJRRSPJKCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2.ClH/c1-3-16(4-2)7-8-18-13(17)10-5-6-11(14)12(15)9-10;/h5-6,9H,3-4,7-8H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride?
2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride has a molecular weight of 326.65 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3,4-dichlorobenzoate;hydrochloride is sourced from PubChem (CID 3027462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).