4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid

C14H12Cl2N2O2 — CID 104728053

IUPAC4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
SMILESCc1cc(Cl)c(Nc2cc(C(=O)O)ccc2N)cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-7-4-10(16)12(6-9(7)15)18-13-5-8(14(19)20)2-3-11(13)17/h2-6,18H,17H2,1H3,(H,19,20)
InChIKeyKSQUZQRCYYAROG-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.33
Rot. Bonds3

About 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid

4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid (PubChem CID 104728053) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
PubChem CID104728053
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
SMILESCc1cc(Cl)c(Nc2cc(C(=O)O)ccc2N)cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-7-4-10(16)12(6-9(7)15)18-13-5-8(14(19)20)2-3-11(13)17/h2-6,18H,17H2,1H3,(H,19,20)
InChIKeyKSQUZQRCYYAROG-UHFFFAOYSA-N
XLogP4.33
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
4-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbenzamide
CID 104725697
3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
CID 60989481
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 82785938
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-amino-3-[2-(dimethylamino)anilino]benzoic acid
CID 106760641
3-amino-4-(2,5-dichloroanilino)benzoic acid
CID 54888772
3-amino-N-(2,5-dichloro-4-methylphenyl)-4-fluorobenzamide
CID 104725727
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid?
The IUPAC name of 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid (CID 104728053) is 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid.
What is the SMILES notation for 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid?
The canonical SMILES for 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid is Cc1cc(Cl)c(Nc2cc(C(=O)O)ccc2N)cc1Cl.
What is the InChIKey of 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid?
The InChIKey is KSQUZQRCYYAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-7-4-10(16)12(6-9(7)15)18-13-5-8(14(19)20)2-3-11(13)17/h2-6,18H,17H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid?
4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid has a molecular weight of 311.17 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid is sourced from PubChem (CID 104728053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).