4-[2-(2-oxopropylamino)ethyl]benzoic acid

C12H15NO3 — CID 71393985

IUPAC4-[2-(2-oxopropylamino)ethyl]benzoic acid
SMILESCC(=O)CNCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9(14)8-13-7-6-10-2-4-11(5-3-10)12(15)16/h2-5,13H,6-8H2,1H3,(H,15,16)
InChIKeyHBKXHOILELHYIO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.11
Rot. Bonds6

About 4-[2-(2-oxopropylamino)ethyl]benzoic acid

4-[2-(2-oxopropylamino)ethyl]benzoic acid (PubChem CID 71393985) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[2-(2-oxopropylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-oxopropylamino)ethyl]benzoic acid
PubChem CID71393985
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[2-(2-oxopropylamino)ethyl]benzoic acid
SMILESCC(=O)CNCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9(14)8-13-7-6-10-2-4-11(5-3-10)12(15)16/h2-5,13H,6-8H2,1H3,(H,15,16)
InChIKeyHBKXHOILELHYIO-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-propan-2-ylphenyl)ethylamino]propan-2-one
CID 115234952
1-[2-[4-(2-methylpropyl)phenyl]ethylamino]propan-2-one
CID 115234971
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
anisole;4-[2-(ethylamino)ethyl]benzoic acid
CID 174444655
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
1-[2-(3-chloro-4-fluorophenyl)ethylamino]propan-2-one
CID 115235038
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071
ethane;4-propylbenzoic acid
CID 91047964
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
CID 115234974
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxopropylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2-oxopropylamino)ethyl]benzoic acid (CID 71393985) is 4-[2-(2-oxopropylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-oxopropylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-oxopropylamino)ethyl]benzoic acid is CC(=O)CNCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-oxopropylamino)ethyl]benzoic acid?
The InChIKey is HBKXHOILELHYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)8-13-7-6-10-2-4-11(5-3-10)12(15)16/h2-5,13H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[2-(2-oxopropylamino)ethyl]benzoic acid?
4-[2-(2-oxopropylamino)ethyl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxopropylamino)ethyl]benzoic acid is sourced from PubChem (CID 71393985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).