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

C11H16ClN3O2 — CID 107192488

IUPAC5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
SMILESCN(C)CCNc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C11H16ClN3O2/c1-15(2)4-3-14-10-8(11(16)17)5-7(13)6-9(10)12/h5-6,14H,3-4,13H2,1-2H3,(H,16,17)
InChIKeyIIBXLZVEQIRLON-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.59
Rot. Bonds5

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

5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid (PubChem CID 107192488) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
PubChem CID107192488
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid
SMILESCN(C)CCNc1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C11H16ClN3O2/c1-15(2)4-3-14-10-8(11(16)17)5-7(13)6-9(10)12/h5-6,14H,3-4,13H2,1-2H3,(H,16,17)
InChIKeyIIBXLZVEQIRLON-UHFFFAOYSA-N
XLogP1.59
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzamide
CID 107192487
5-amino-3-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]benzoic acid
CID 107192613
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
5-amino-3-chloro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106341908
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
5-amino-3-chloro-2-(2-methylbutylamino)benzoic acid
CID 107195686
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
5-amino-3-chloro-2-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzoic acid
CID 107195950
5-amino-3-chloro-2-(3-pyrazol-1-ylpropylamino)benzoic acid
CID 107196634
N',N'-dimethyl-N-(2,4,6-trichlorophenyl)ethane-1,2-diamine
CID 28992756
5-amino-3-chloro-2-(ethylamino)benzamide
CID 107192494

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid (CID 107192488) is 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid is CN(C)CCNc1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid?
The InChIKey is IIBXLZVEQIRLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-15(2)4-3-14-10-8(11(16)17)5-7(13)6-9(10)12/h5-6,14H,3-4,13H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid?
5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid has a molecular weight of 257.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[2-(dimethylamino)ethylamino]benzoic acid is sourced from PubChem (CID 107192488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).