4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid

C15H13Cl2NO2 — CID 104726007

IUPAC4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
SMILESCc1cc(Cl)c(NCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C15H13Cl2NO2/c1-9-6-13(17)14(7-12(9)16)18-8-10-2-4-11(5-3-10)15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeySOEDQZPSCUWKKT-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.61
Rot. Bonds4

About 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid

4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid (PubChem CID 104726007) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
PubChem CID104726007
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
SMILESCc1cc(Cl)c(NCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C15H13Cl2NO2/c1-9-6-13(17)14(7-12(9)16)18-8-10-2-4-11(5-3-10)15(19)20/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeySOEDQZPSCUWKKT-UHFFFAOYSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
[4-[(2,5-dichloro-4-methylanilino)methyl]phenyl]methanol
CID 115969675
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
2,5-dichloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
CID 104726046
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
CID 104726150
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid (CID 104726007) is 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid is Cc1cc(Cl)c(NCc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid?
The InChIKey is SOEDQZPSCUWKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-9-6-13(17)14(7-12(9)16)18-8-10-2-4-11(5-3-10)15(19)20/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid?
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid has a molecular weight of 310.18 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 104726007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).