2-chloro-4-[3-(diethylamino)propylamino]benzoic acid

C14H21ClN2O2 — CID 55151863

IUPAC2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
SMILESCCN(CC)CCCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2/c1-3-17(4-2)9-5-8-16-11-6-7-12(14(18)19)13(15)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyXTVOOQOXVREHKE-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.18
Rot. Bonds8

About 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid

2-chloro-4-[3-(diethylamino)propylamino]benzoic acid (PubChem CID 55151863) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
PubChem CID55151863
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
SMILESCCN(CC)CCCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2/c1-3-17(4-2)9-5-8-16-11-6-7-12(14(18)19)13(15)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,18,19)
InChIKeyXTVOOQOXVREHKE-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[3-(diethylamino)propylamino]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

4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
2-chloro-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 61399303
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
3-[3-(diethylamino)propylamino]phenol
CID 83813650
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid (CID 55151863) is 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid is CCN(CC)CCCNc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid?
The InChIKey is XTVOOQOXVREHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-17(4-2)9-5-8-16-11-6-7-12(14(18)19)13(15)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid?
2-chloro-4-[3-(diethylamino)propylamino]benzoic acid has a molecular weight of 284.79 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(diethylamino)propylamino]benzoic acid is sourced from PubChem (CID 55151863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).