4-[2-carboxyethyl(hexyl)amino]benzoic acid

C16H23NO4 — CID 82318275

IUPAC4-[2-carboxyethyl(hexyl)amino]benzoic acid
SMILESCCCCCCN(CCC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-11-17(12-10-15(18)19)14-8-6-13(7-9-14)16(20)21/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyBCUWCUACGLHCJK-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.25
Rot. Bonds10

About 4-[2-carboxyethyl(hexyl)amino]benzoic acid

4-[2-carboxyethyl(hexyl)amino]benzoic acid (PubChem CID 82318275) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[2-carboxyethyl(hexyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-carboxyethyl(hexyl)amino]benzoic acid
PubChem CID82318275
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[2-carboxyethyl(hexyl)amino]benzoic acid
SMILESCCCCCCN(CCC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-11-17(12-10-15(18)19)14-8-6-13(7-9-14)16(20)21/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyBCUWCUACGLHCJK-UHFFFAOYSA-N
XLogP3.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.25
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

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CID 82318132
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1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
bis[4-[decyl(ethyl)amino]phenyl]methanone
CID 150764383
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
3-(dihexylamino)benzoic acid
CID 139785875
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319957
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
4-(dioctylamino)phthalic acid
CID 20818058

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxyethyl(hexyl)amino]benzoic acid?
The IUPAC name of 4-[2-carboxyethyl(hexyl)amino]benzoic acid (CID 82318275) is 4-[2-carboxyethyl(hexyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-carboxyethyl(hexyl)amino]benzoic acid?
The canonical SMILES for 4-[2-carboxyethyl(hexyl)amino]benzoic acid is CCCCCCN(CCC(=O)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-carboxyethyl(hexyl)amino]benzoic acid?
The InChIKey is BCUWCUACGLHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-11-17(12-10-15(18)19)14-8-6-13(7-9-14)16(20)21/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-carboxyethyl(hexyl)amino]benzoic acid?
4-[2-carboxyethyl(hexyl)amino]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxyethyl(hexyl)amino]benzoic acid is sourced from PubChem (CID 82318275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).