4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid

C12H16N2O3 — CID 62230699

IUPAC4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
SMILESCN(C)C(=O)CCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-14(2)11(15)7-8-13-10-5-3-9(4-6-10)12(16)17/h3-6,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyPPJSBSDCQBFYFZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds5

About 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid

4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid (PubChem CID 62230699) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
PubChem CID62230699
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
SMILESCN(C)C(=O)CCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-14(2)11(15)7-8-13-10-5-3-9(4-6-10)12(16)17/h3-6,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyPPJSBSDCQBFYFZ-UHFFFAOYSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylanilino)-N,N-dimethylpropanamide
CID 114468155
3-(4-tert-butylanilino)-N,N-dimethylpropanamide
CID 54879290
3-anilino-N,N-dimethylpropanamide
CID 60961994
3-(4-chloroanilino)-N,N-dimethylpropanamide
CID 60960793
3-(4-acetamidoanilino)-N,N-dimethylpropanamide
CID 54879243
5-[[3-(dimethylamino)-3-oxopropyl]amino]pyridine-2-carboxylic acid
CID 104638856
4-[[5-(dimethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177773
3-[4-(dimethylsulfamoyl)anilino]-N,N-dimethylpropanamide
CID 60926501
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(3,3-difluoropropylamino)benzoic acid
CID 84680878
3-[4-(cyclopropylsulfamoyl)anilino]-N,N-dimethylpropanamide
CID 60926612

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid (CID 62230699) is 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid is CN(C)C(=O)CCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid?
The InChIKey is PPJSBSDCQBFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14(2)11(15)7-8-13-10-5-3-9(4-6-10)12(16)17/h3-6,13H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid?
4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 62230699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).