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

C14H20Cl3NO2 — CID 3027465

IUPAC3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride
SMILESCCN(CC)CCCOC(=O)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C14H19Cl2NO2.ClH/c1-3-17(4-2)8-5-9-19-14(18)12-7-6-11(15)10-13(12)16;/h6-7,10H,3-5,8-9H2,1-2H3;1H
InChIKeyIXFXVZYOYHPYMF-UHFFFAOYSA-N
MW340.68 g/mol
LogP4.30
Rot. Bonds7

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

3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride (PubChem CID 3027465) has the molecular formula C14H20Cl3NO2 and a molecular weight of 340.68 g/mol. Its IUPAC name is 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride.

Molecular Properties

Compound Name3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride
PubChem CID3027465
Molecular FormulaC14H20Cl3NO2
Molecular Weight340.68 g/mol
Exact Mass339.06
IUPAC Name3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride
SMILESCCN(CC)CCCOC(=O)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C14H19Cl2NO2.ClH/c1-3-17(4-2)8-5-9-19-14(18)12-7-6-11(15)10-13(12)16;/h6-7,10H,3-5,8-9H2,1-2H3;1H
InChIKeyIXFXVZYOYHPYMF-UHFFFAOYSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride?
The IUPAC name of 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride (CID 3027465) is 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride.
What is the SMILES notation for 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride?
The canonical SMILES for 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride is CCN(CC)CCCOC(=O)c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride?
The InChIKey is IXFXVZYOYHPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.ClH/c1-3-17(4-2)8-5-9-19-14(18)12-7-6-11(15)10-13(12)16;/h6-7,10H,3-5,8-9H2,1-2H3;1H.
What are the key properties of 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride?
3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride has a molecular weight of 340.68 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 2,4-dichlorobenzoate;hydrochloride is sourced from PubChem (CID 3027465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).