4-[2-chloroethyl(ethyl)amino]benzoic acid

C11H14ClNO2 — CID 16285

IUPAC4-[2-chloroethyl(ethyl)amino]benzoic acid
SMILESCCN(CCCl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14ClNO2/c1-2-13(8-7-12)10-5-3-9(4-6-10)11(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyULODYZDCGAFRDQ-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.45
Rot. Bonds5

About 4-[2-chloroethyl(ethyl)amino]benzoic acid

4-[2-chloroethyl(ethyl)amino]benzoic acid (PubChem CID 16285) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-[2-chloroethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-chloroethyl(ethyl)amino]benzoic acid
PubChem CID16285
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name4-[2-chloroethyl(ethyl)amino]benzoic acid
SMILESCCN(CCCl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14ClNO2/c1-2-13(8-7-12)10-5-3-9(4-6-10)11(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyULODYZDCGAFRDQ-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(ethyl)amino]benzoic acid?
The IUPAC name of 4-[2-chloroethyl(ethyl)amino]benzoic acid (CID 16285) is 4-[2-chloroethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-chloroethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 4-[2-chloroethyl(ethyl)amino]benzoic acid is CCN(CCCl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-chloroethyl(ethyl)amino]benzoic acid?
The InChIKey is ULODYZDCGAFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-2-13(8-7-12)10-5-3-9(4-6-10)11(14)15/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 4-[2-chloroethyl(ethyl)amino]benzoic acid?
4-[2-chloroethyl(ethyl)amino]benzoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 16285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).