5-(diethylamino)-2-formylbenzoic acid

C12H15NO3 — CID 20568014

IUPAC5-(diethylamino)-2-formylbenzoic acid
SMILESCCN(CC)c1ccc(C=O)c(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-3-13(4-2)10-6-5-9(8-14)11(7-10)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyDNIVPAJSPGFYMY-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.04
Rot. Bonds5

About 5-(diethylamino)-2-formylbenzoic acid

5-(diethylamino)-2-formylbenzoic acid (PubChem CID 20568014) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(diethylamino)-2-formylbenzoic acid.

Molecular Properties

Compound Name5-(diethylamino)-2-formylbenzoic acid
PubChem CID20568014
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(diethylamino)-2-formylbenzoic acid
SMILESCCN(CC)c1ccc(C=O)c(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-3-13(4-2)10-6-5-9(8-14)11(7-10)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyDNIVPAJSPGFYMY-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(diethylamino)benzoic acid
CID 79695041
4-(diethylamino)-2-hydroxybenzaldehyde;hydrazine;hydrate
CID 159168735
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
CID 67893360
2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate
CID 54708742
4-(diethylamino)-2-(3-methylbutyl)benzoic acid
CID 18401314
[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate
CID 4766734
2-ethenyl-4-[ethyl(propyl)amino]benzoic acid
CID 70518860
2-(N-ethyl-4-formyl-3-methylanilino)-N,N-dimethylacetamide
CID 62134065
1-[2-benzoyl-5-(diethylamino)phenyl]ethanone
CID 151104618
5-[ethyl(propyl)amino]-2-(hydroxyamino)benzoic acid
CID 90958104
2-[5-(diethylamino)-2-formylphenyl]-4-hydroxy-3-methoxybenzaldehyde
CID 141008613

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-formylbenzoic acid?
The IUPAC name of 5-(diethylamino)-2-formylbenzoic acid (CID 20568014) is 5-(diethylamino)-2-formylbenzoic acid.
What is the SMILES notation for 5-(diethylamino)-2-formylbenzoic acid?
The canonical SMILES for 5-(diethylamino)-2-formylbenzoic acid is CCN(CC)c1ccc(C=O)c(C(=O)O)c1.
What is the InChIKey of 5-(diethylamino)-2-formylbenzoic acid?
The InChIKey is DNIVPAJSPGFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-13(4-2)10-6-5-9(8-14)11(7-10)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-(diethylamino)-2-formylbenzoic acid?
5-(diethylamino)-2-formylbenzoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-formylbenzoic acid is sourced from PubChem (CID 20568014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).