4-(2-ethyldodecylamino)benzoic acid

C21H35NO2 — CID 23457812

IUPAC4-(2-ethyldodecylamino)benzoic acid
SMILESCCCCCCCCCCC(CC)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-11-12-18(4-2)17-22-20-15-13-19(14-16-20)21(23)24/h13-16,18,22H,3-12,17H2,1-2H3,(H,23,24)
InChIKeyANOONBYIPXYYKW-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.35
Rot. Bonds14

About 4-(2-ethyldodecylamino)benzoic acid

4-(2-ethyldodecylamino)benzoic acid (PubChem CID 23457812) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 4-(2-ethyldodecylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-ethyldodecylamino)benzoic acid
PubChem CID23457812
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name4-(2-ethyldodecylamino)benzoic acid
SMILESCCCCCCCCCCC(CC)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-11-12-18(4-2)17-22-20-15-13-19(14-16-20)21(23)24/h13-16,18,22H,3-12,17H2,1-2H3,(H,23,24)
InChIKeyANOONBYIPXYYKW-UHFFFAOYSA-N
XLogP6.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamidotetradecylamino)benzoic acid
CID 57089067
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
4-(2-ethylhexylamino)-3-fluorobenzoic acid
CID 114004413
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-(8-ethyldecoxycarbonyl)benzoic acid
CID 156769315
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyldodecylamino)benzoic acid?
The IUPAC name of 4-(2-ethyldodecylamino)benzoic acid (CID 23457812) is 4-(2-ethyldodecylamino)benzoic acid.
What is the SMILES notation for 4-(2-ethyldodecylamino)benzoic acid?
The canonical SMILES for 4-(2-ethyldodecylamino)benzoic acid is CCCCCCCCCCC(CC)CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-ethyldodecylamino)benzoic acid?
The InChIKey is ANOONBYIPXYYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-3-5-6-7-8-9-10-11-12-18(4-2)17-22-20-15-13-19(14-16-20)21(23)24/h13-16,18,22H,3-12,17H2,1-2H3,(H,23,24).
What are the key properties of 4-(2-ethyldodecylamino)benzoic acid?
4-(2-ethyldodecylamino)benzoic acid has a molecular weight of 333.52 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyldodecylamino)benzoic acid is sourced from PubChem (CID 23457812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).