4-[(3,4-dichloroanilino)methyl]benzoic acid

C14H11Cl2NO2 — CID 62216410

IUPAC4-[(3,4-dichloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H11Cl2NO2/c15-12-6-5-11(7-13(12)16)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyYDCAHPMVDXLEND-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.30
Rot. Bonds4

About 4-[(3,4-dichloroanilino)methyl]benzoic acid

4-[(3,4-dichloroanilino)methyl]benzoic acid (PubChem CID 62216410) has the molecular formula C14H11Cl2NO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is 4-[(3,4-dichloroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichloroanilino)methyl]benzoic acid
PubChem CID62216410
Molecular FormulaC14H11Cl2NO2
Molecular Weight296.15 g/mol
Exact Mass295.02
IUPAC Name4-[(3,4-dichloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H11Cl2NO2/c15-12-6-5-11(7-13(12)16)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyYDCAHPMVDXLEND-UHFFFAOYSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
4-[(1H-indazol-5-ylamino)methyl]benzoic acid
CID 65347918
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid
CID 70532179
4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid
CID 134112136
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichloroanilino)methyl]benzoic acid?
The IUPAC name of 4-[(3,4-dichloroanilino)methyl]benzoic acid (CID 62216410) is 4-[(3,4-dichloroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichloroanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(3,4-dichloroanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3,4-dichloroanilino)methyl]benzoic acid?
The InChIKey is YDCAHPMVDXLEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c15-12-6-5-11(7-13(12)16)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 4-[(3,4-dichloroanilino)methyl]benzoic acid?
4-[(3,4-dichloroanilino)methyl]benzoic acid has a molecular weight of 296.15 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichloroanilino)methyl]benzoic acid is sourced from PubChem (CID 62216410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).