3-(dimethylamino)propyl 2,4-dichlorobenzoate

C12H15Cl2NO2 — CID 660864

IUPAC3-(dimethylamino)propyl 2,4-dichlorobenzoate
SMILESCN(C)CCCOC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO2/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
InChIKeyIKCXXICLZZLTHY-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.10
Rot. Bonds5

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

3-(dimethylamino)propyl 2,4-dichlorobenzoate (PubChem CID 660864) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2,4-dichlorobenzoate
PubChem CID660864
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name3-(dimethylamino)propyl 2,4-dichlorobenzoate
SMILESCN(C)CCCOC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO2/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
InChIKeyIKCXXICLZZLTHY-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.10
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?
The IUPAC name of 3-(dimethylamino)propyl 2,4-dichlorobenzoate (CID 660864) is 3-(dimethylamino)propyl 2,4-dichlorobenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 2,4-dichlorobenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 2,4-dichlorobenzoate is CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(dimethylamino)propyl 2,4-dichlorobenzoate?
The InChIKey is IKCXXICLZZLTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/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.
What are the key properties of 3-(dimethylamino)propyl 2,4-dichlorobenzoate?
3-(dimethylamino)propyl 2,4-dichlorobenzoate has a molecular weight of 276.16 g/mol, XLogP of 3.10, 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 is sourced from PubChem (CID 660864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).