3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid

C15H15BrN2O2 — CID 103247826

IUPAC3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
SMILESCc1cccc(CNCc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C15H15BrN2O2/c1-10-3-2-4-13(18-10)9-17-8-12-6-5-11(15(19)20)7-14(12)16/h2-7,17H,8-9H2,1H3,(H,19,20)
InChIKeyMVKNGBSUOHEXGZ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.14
Rot. Bonds5

About 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid

3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid (PubChem CID 103247826) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
PubChem CID103247826
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
SMILESCc1cccc(CNCc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C15H15BrN2O2/c1-10-3-2-4-13(18-10)9-17-8-12-6-5-11(15(19)20)7-14(12)16/h2-7,17H,8-9H2,1H3,(H,19,20)
InChIKeyMVKNGBSUOHEXGZ-UHFFFAOYSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 102766635
1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 15491901
1-(4-bromo-2-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60962307
3-fluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 62711146
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 103841720
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
1-(2-ethylphenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 62390547
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 65323552

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid (CID 103247826) is 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid is Cc1cccc(CNCc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid?
The InChIKey is MVKNGBSUOHEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-3-2-4-13(18-10)9-17-8-12-6-5-11(15(19)20)7-14(12)16/h2-7,17H,8-9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid?
3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 103247826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).