2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid

C12H15ClN2O3 — CID 62834522

IUPAC2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
SMILESCCNCCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O3/c1-2-14-6-5-11(16)15-8-3-4-10(13)9(7-8)12(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWMZAFRDBOQDDRT-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.98
Rot. Bonds6

About 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid

2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid (PubChem CID 62834522) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
PubChem CID62834522
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
SMILESCCNCCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClN2O3/c1-2-14-6-5-11(16)15-8-3-4-10(13)9(7-8)12(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWMZAFRDBOQDDRT-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[3-(ethylamino)propanoylamino]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-5-[3-(ethylamino)propanoylamino]-N-methylbenzamide
CID 62835283
2-chloro-5-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854719
2-chloro-4-[3-(ethylamino)propanoylamino]benzamide
CID 62834524
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
5-[(6-amino-4,4-dimethylhexanoyl)amino]-2-chlorobenzoic acid
CID 65290954
3-(ethylamino)-N-naphthalen-2-ylpropanamide
CID 62833227
3-(ethylamino)-N-(4-fluorophenyl)propanamide
CID 62832288

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid (CID 62834522) is 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid is CCNCCC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid?
The InChIKey is WMZAFRDBOQDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-14-6-5-11(16)15-8-3-4-10(13)9(7-8)12(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid?
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 62834522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).