3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid

C14H20N2O4 — CID 83040848

IUPAC3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
SMILESCCCC(C(=O)O)N(CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H20N2O4/c1-3-5-12(14(19)20)16(4-2)11-7-6-9(13(17)18)8-10(11)15/h6-8,12H,3-5,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOFDRRTALKAIKBR-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.05
Rot. Bonds7

About 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid

3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid (PubChem CID 83040848) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
PubChem CID83040848
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
SMILESCCCC(C(=O)O)N(CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H20N2O4/c1-3-5-12(14(19)20)16(4-2)11-7-6-9(13(17)18)8-10(11)15/h6-8,12H,3-5,15H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOFDRRTALKAIKBR-UHFFFAOYSA-N
XLogP2.05
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936
3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
CID 143307514
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
3-amino-4-(N-ethylanilino)benzoic acid
CID 54888270
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid (CID 83040848) is 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid is CCCC(C(=O)O)N(CC)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid?
The InChIKey is OFDRRTALKAIKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-5-12(14(19)20)16(4-2)11-7-6-9(13(17)18)8-10(11)15/h6-8,12H,3-5,15H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid?
3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 83040848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).