4-[8-(4-chloroanilino)octylamino]benzoic acid

C21H27ClN2O2 — CID 57083445

IUPAC4-[8-(4-chloroanilino)octylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCCCCCCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O2/c22-18-9-13-20(14-10-18)24-16-6-4-2-1-3-5-15-23-19-11-7-17(8-12-19)21(25)26/h7-14,23-24H,1-6,15-16H2,(H,25,26)
InChIKeyPBZRGSAXFSLMPN-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.90
Rot. Bonds12

About 4-[8-(4-chloroanilino)octylamino]benzoic acid

4-[8-(4-chloroanilino)octylamino]benzoic acid (PubChem CID 57083445) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 4-[8-(4-chloroanilino)octylamino]benzoic acid.

Molecular Properties

Compound Name4-[8-(4-chloroanilino)octylamino]benzoic acid
PubChem CID57083445
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name4-[8-(4-chloroanilino)octylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCCCCCCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O2/c22-18-9-13-20(14-10-18)24-16-6-4-2-1-3-5-15-23-19-11-7-17(8-12-19)21(25)26/h7-14,23-24H,1-6,15-16H2,(H,25,26)
InChIKeyPBZRGSAXFSLMPN-UHFFFAOYSA-N
XLogP5.90
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(10-phenyldecylamino)benzoic acid
CID 13079660
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[4-(4-chlorobenzoyl)anilino]butanoic acid
CID 14072049
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(4-methoxybutylamino)benzoic acid
CID 62232205
4-chloro(13C)benzoic acid
CID 66995527
sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-chlorobenzoic acid;fluoromethane
CID 174932068
4-(4-methylpentylamino)benzoic acid
CID 63003341

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chloroanilino)octylamino]benzoic acid?
The IUPAC name of 4-[8-(4-chloroanilino)octylamino]benzoic acid (CID 57083445) is 4-[8-(4-chloroanilino)octylamino]benzoic acid.
What is the SMILES notation for 4-[8-(4-chloroanilino)octylamino]benzoic acid?
The canonical SMILES for 4-[8-(4-chloroanilino)octylamino]benzoic acid is O=C(O)c1ccc(NCCCCCCCCNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[8-(4-chloroanilino)octylamino]benzoic acid?
The InChIKey is PBZRGSAXFSLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-18-9-13-20(14-10-18)24-16-6-4-2-1-3-5-15-23-19-11-7-17(8-12-19)21(25)26/h7-14,23-24H,1-6,15-16H2,(H,25,26).
What are the key properties of 4-[8-(4-chloroanilino)octylamino]benzoic acid?
4-[8-(4-chloroanilino)octylamino]benzoic acid has a molecular weight of 374.91 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chloroanilino)octylamino]benzoic acid is sourced from PubChem (CID 57083445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).