3-bromo-5-(N,3-dimethylanilino)benzoic acid

C15H14BrNO2 — CID 102822791

IUPAC3-bromo-5-(N,3-dimethylanilino)benzoic acid
SMILESCc1cccc(N(C)c2cc(Br)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H14BrNO2/c1-10-4-3-5-13(6-10)17(2)14-8-11(15(18)19)7-12(16)9-14/h3-9H,1-2H3,(H,18,19)
InChIKeyHOFFAZPTQSOSBI-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.22
Rot. Bonds3

About 3-bromo-5-(N,3-dimethylanilino)benzoic acid

3-bromo-5-(N,3-dimethylanilino)benzoic acid (PubChem CID 102822791) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-bromo-5-(N,3-dimethylanilino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(N,3-dimethylanilino)benzoic acid
PubChem CID102822791
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-bromo-5-(N,3-dimethylanilino)benzoic acid
SMILESCc1cccc(N(C)c2cc(Br)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H14BrNO2/c1-10-4-3-5-13(6-10)17(2)14-8-11(15(18)19)7-12(16)9-14/h3-9H,1-2H3,(H,18,19)
InChIKeyHOFFAZPTQSOSBI-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-fluoro-5-(N-methylanilino)benzoic acid
CID 82537620
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
CID 82800688
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
1-[2-amino-5-(N,3-dimethylanilino)phenyl]ethanone
CID 104612683
3-methylbenzoic acid
CID 7418
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
6-(N-ethyl-3-methylanilino)pyridine-3-carboxylic acid
CID 61101859

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(N,3-dimethylanilino)benzoic acid?
The IUPAC name of 3-bromo-5-(N,3-dimethylanilino)benzoic acid (CID 102822791) is 3-bromo-5-(N,3-dimethylanilino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(N,3-dimethylanilino)benzoic acid?
The canonical SMILES for 3-bromo-5-(N,3-dimethylanilino)benzoic acid is Cc1cccc(N(C)c2cc(Br)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-bromo-5-(N,3-dimethylanilino)benzoic acid?
The InChIKey is HOFFAZPTQSOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-4-3-5-13(6-10)17(2)14-8-11(15(18)19)7-12(16)9-14/h3-9H,1-2H3,(H,18,19).
What are the key properties of 3-bromo-5-(N,3-dimethylanilino)benzoic acid?
3-bromo-5-(N,3-dimethylanilino)benzoic acid has a molecular weight of 320.19 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(N,3-dimethylanilino)benzoic acid is sourced from PubChem (CID 102822791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).