2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid

C13H16ClNO2 — CID 55153564

IUPAC2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid
SMILESC=C(C)CN(CC)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-4-15(8-9(2)3)10-5-6-11(13(16)17)12(14)7-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)
InChIKeyGIIGEQSPRGQSEQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.44
Rot. Bonds5

About 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid

2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid (PubChem CID 55153564) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid
PubChem CID55153564
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid
SMILESC=C(C)CN(CC)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-4-15(8-9(2)3)10-5-6-11(13(16)17)12(14)7-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)
InChIKeyGIIGEQSPRGQSEQ-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(diethylamino)benzoic acid
CID 62945761
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
2-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 62946083
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
5-[ethyl(2-methylprop-2-enyl)amino]pyridine-2-carboxylic acid
CID 115490751
2-chloro-4-(4-ethyl-N-methylanilino)benzoic acid
CID 63514692
2-[ethyl(2-methylprop-2-enyl)amino]quinoline-4-carboxylic acid
CID 43332286
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 104500429
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
CID 106751290

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid (CID 55153564) is 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid is C=C(C)CN(CC)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid?
The InChIKey is GIIGEQSPRGQSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-4-15(8-9(2)3)10-5-6-11(13(16)17)12(14)7-10/h5-7H,2,4,8H2,1,3H3,(H,16,17).
What are the key properties of 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid?
2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl(2-methylprop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 55153564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).