3-(diethylamino)propyl 2,5-dichlorobenzoate

C14H19Cl2NO2 — CID 3027468

IUPAC3-(diethylamino)propyl 2,5-dichlorobenzoate
SMILESCCN(CC)CCCOC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-3-17(4-2)8-5-9-19-14(18)12-10-11(15)6-7-13(12)16/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyOFBCXRWUENWHAD-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.88
Rot. Bonds7

About 3-(diethylamino)propyl 2,5-dichlorobenzoate

3-(diethylamino)propyl 2,5-dichlorobenzoate (PubChem CID 3027468) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 3-(diethylamino)propyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Name3-(diethylamino)propyl 2,5-dichlorobenzoate
PubChem CID3027468
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name3-(diethylamino)propyl 2,5-dichlorobenzoate
SMILESCCN(CC)CCCOC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-3-17(4-2)8-5-9-19-14(18)12-10-11(15)6-7-13(12)16/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyOFBCXRWUENWHAD-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.88
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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Related Compounds

hexadecyl 2,5-dichlorobenzoate
CID 100931505
propyl 2,5-dichlorobenzoate
CID 43389536
2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
1-(2,5-dichlorophenyl)-2-[3-(dimethylamino)propyl-ethylamino]ethanone
CID 102995029
hexyl 2-amino-5-chlorobenzoate
CID 63447328
2-(diethylamino)ethyl N-(2,5-dichlorophenyl)carbamate
CID 30027
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
CID 154124105
5-chloro-N-[3-(diethylamino)propyl]-N-ethyl-2-hydroxybenzamide
CID 102993943

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 2,5-dichlorobenzoate?
The IUPAC name of 3-(diethylamino)propyl 2,5-dichlorobenzoate (CID 3027468) is 3-(diethylamino)propyl 2,5-dichlorobenzoate.
What is the SMILES notation for 3-(diethylamino)propyl 2,5-dichlorobenzoate?
The canonical SMILES for 3-(diethylamino)propyl 2,5-dichlorobenzoate is CCN(CC)CCCOC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(diethylamino)propyl 2,5-dichlorobenzoate?
The InChIKey is OFBCXRWUENWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-3-17(4-2)8-5-9-19-14(18)12-10-11(15)6-7-13(12)16/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 3-(diethylamino)propyl 2,5-dichlorobenzoate?
3-(diethylamino)propyl 2,5-dichlorobenzoate has a molecular weight of 304.22 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 2,5-dichlorobenzoate is sourced from PubChem (CID 3027468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).