2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid

C13H18N2O3 — CID 125468178

IUPAC2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
SMILESCC(=O)N(CCN(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-10(16)15(9-8-14(2)3)12-7-5-4-6-11(12)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHUAXBTUSMMRBFT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.30
Rot. Bonds5

About 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid

2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid (PubChem CID 125468178) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
PubChem CID125468178
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
SMILESCC(=O)N(CCN(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-10(16)15(9-8-14(2)3)12-7-5-4-6-11(12)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHUAXBTUSMMRBFT-UHFFFAOYSA-N
XLogP1.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butyl(carboxy)amino]benzoic acid
CID 69470205
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-(dimethylamino)benzoic acid;ethene
CID 157119009
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid
CID 146636076
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
2-[methyl(3-methylbutyl)amino]benzoic acid
CID 61428885
2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
CID 104601568
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 61185339
2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994009
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid?
The IUPAC name of 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid (CID 125468178) is 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid is CC(=O)N(CCN(C)C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid?
The InChIKey is HUAXBTUSMMRBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(16)15(9-8-14(2)3)12-7-5-4-6-11(12)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid?
2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid is sourced from PubChem (CID 125468178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).