4-(2-acetamidoethylamino)benzoic acid

C11H14N2O3 — CID 62231212

IUPAC4-(2-acetamidoethylamino)benzoic acid
SMILESCC(=O)NCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-8(14)12-6-7-13-10-4-2-9(3-5-10)11(15)16/h2-5,13H,6-7H2,1H3,(H,12,14)(H,15,16)
InChIKeyCTVHWARQTMKUSC-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.93
Rot. Bonds5

About 4-(2-acetamidoethylamino)benzoic acid

4-(2-acetamidoethylamino)benzoic acid (PubChem CID 62231212) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2-acetamidoethylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-acetamidoethylamino)benzoic acid
PubChem CID62231212
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(2-acetamidoethylamino)benzoic acid
SMILESCC(=O)NCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-8(14)12-6-7-13-10-4-2-9(3-5-10)11(15)16/h2-5,13H,6-7H2,1H3,(H,12,14)(H,15,16)
InChIKeyCTVHWARQTMKUSC-UHFFFAOYSA-N
XLogP0.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-acetylanilino)ethyl]acetamide
CID 115573849
N-[2-(4-phenylanilino)ethyl]acetamide
CID 103604100
4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid
CID 70131021
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(3,3-difluoropropylamino)benzoic acid
CID 84680878
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
CID 62230699
4-(4-methylpentylamino)benzoic acid
CID 63003341
N-[2-(3-tert-butylanilino)ethyl]acetamide
CID 59090695
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethylamino)benzoic acid?
The IUPAC name of 4-(2-acetamidoethylamino)benzoic acid (CID 62231212) is 4-(2-acetamidoethylamino)benzoic acid.
What is the SMILES notation for 4-(2-acetamidoethylamino)benzoic acid?
The canonical SMILES for 4-(2-acetamidoethylamino)benzoic acid is CC(=O)NCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-acetamidoethylamino)benzoic acid?
The InChIKey is CTVHWARQTMKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8(14)12-6-7-13-10-4-2-9(3-5-10)11(15)16/h2-5,13H,6-7H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-(2-acetamidoethylamino)benzoic acid?
4-(2-acetamidoethylamino)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethylamino)benzoic acid is sourced from PubChem (CID 62231212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).