3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride

C12H15Cl3NO2- — CID 53314553

IUPAC3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride
SMILESCN(C)CCCOC(=O)c1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C12H15Cl2NO2.ClH/c1-15(2)6-3-7-17-12(16)10-5-4-9(13)8-11(10)14;/h4-5,8H,3,6-7H2,1-2H3;1H/p-1
InChIKeyWIEXGSWUISYHKQ-UHFFFAOYSA-M
MW311.62 g/mol
LogP0.11
Rot. Bonds5

About 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride

3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride (PubChem CID 53314553) has the molecular formula C12H15Cl3NO2- and a molecular weight of 311.62 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride
PubChem CID53314553
Molecular FormulaC12H15Cl3NO2-
Molecular Weight311.62 g/mol
Exact Mass310.02
IUPAC Name3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride
SMILESCN(C)CCCOC(=O)c1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C12H15Cl2NO2.ClH/c1-15(2)6-3-7-17-12(16)10-5-4-9(13)8-11(10)14;/h4-5,8H,3,6-7H2,1-2H3;1H/p-1
InChIKeyWIEXGSWUISYHKQ-UHFFFAOYSA-M
XLogP0.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.62
LogP ≤ 50.11
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-(dimethylamino)propyl 2,4-dichlorobenzoate chloride?
The IUPAC name of 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride (CID 53314553) is 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride.
What is the SMILES notation for 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride?
The canonical SMILES for 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride is CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl.[Cl-].
What is the InChIKey of 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride?
The InChIKey is WIEXGSWUISYHKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15Cl2NO2.ClH/c1-15(2)6-3-7-17-12(16)10-5-4-9(13)8-11(10)14;/h4-5,8H,3,6-7H2,1-2H3;1H/p-1.
What are the key properties of 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride?
3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride has a molecular weight of 311.62 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2,4-dichlorobenzoate chloride is sourced from PubChem (CID 53314553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).