3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid

C16H16BrNO2 — CID 103235692

IUPAC3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
SMILESCc1cc(C)cc(NCc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C16H16BrNO2/c1-10-5-11(2)7-14(6-10)18-9-13-4-3-12(16(19)20)8-15(13)17/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyKOEWXSRTRGJKCA-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.38
Rot. Bonds4

About 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid

3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid (PubChem CID 103235692) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
PubChem CID103235692
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
SMILESCc1cc(C)cc(NCc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C16H16BrNO2/c1-10-5-11(2)7-14(6-10)18-9-13-4-3-12(16(19)20)8-15(13)17/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyKOEWXSRTRGJKCA-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
3-bromo-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoic acid
CID 106248362
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid (CID 103235692) is 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid is Cc1cc(C)cc(NCc2ccc(C(=O)O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid?
The InChIKey is KOEWXSRTRGJKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-5-11(2)7-14(6-10)18-9-13-4-3-12(16(19)20)8-15(13)17/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid?
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid is sourced from PubChem (CID 103235692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).