3-[(4-bromo-N-methylanilino)methyl]benzoic acid

C15H14BrNO2 — CID 115221790

IUPAC3-[(4-bromo-N-methylanilino)methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-17(14-7-5-13(16)6-8-14)10-11-3-2-4-12(9-11)15(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOOJKSYCOTYTTLM-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.78
Rot. Bonds4

About 3-[(4-bromo-N-methylanilino)methyl]benzoic acid

3-[(4-bromo-N-methylanilino)methyl]benzoic acid (PubChem CID 115221790) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-[(4-bromo-N-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-N-methylanilino)methyl]benzoic acid
PubChem CID115221790
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-[(4-bromo-N-methylanilino)methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-17(14-7-5-13(16)6-8-14)10-11-3-2-4-12(9-11)15(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOOJKSYCOTYTTLM-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613025
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid
CID 63538826
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-N-methylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(4-bromo-N-methylanilino)methyl]benzoic acid (CID 115221790) is 3-[(4-bromo-N-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-bromo-N-methylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(4-bromo-N-methylanilino)methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromo-N-methylanilino)methyl]benzoic acid?
The InChIKey is OOJKSYCOTYTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-17(14-7-5-13(16)6-8-14)10-11-3-2-4-12(9-11)15(18)19/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 3-[(4-bromo-N-methylanilino)methyl]benzoic acid?
3-[(4-bromo-N-methylanilino)methyl]benzoic acid has a molecular weight of 320.19 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-N-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 115221790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).