methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate

C15H15BrN2O2 — CID 102766482

IUPACmethyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccncc2)c(Br)c1
InChIInChI=1S/C15H15BrN2O2/c1-20-15(19)12-2-3-13(14(16)8-12)10-18-9-11-4-6-17-7-5-11/h2-8,18H,9-10H2,1H3
InChIKeyNRSGRTDISJIOSM-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.92
Rot. Bonds5

About methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate

methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate (PubChem CID 102766482) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
PubChem CID102766482
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Namemethyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccncc2)c(Br)c1
InChIInChI=1S/C15H15BrN2O2/c1-20-15(19)12-2-3-13(14(16)8-12)10-18-9-11-4-6-17-7-5-11/h2-8,18H,9-10H2,1H3
InChIKeyNRSGRTDISJIOSM-UHFFFAOYSA-N
XLogP2.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
CID 102766563
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 102766635
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
CID 106372217
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate (CID 102766482) is methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate is COC(=O)c1ccc(CNCc2ccncc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate?
The InChIKey is NRSGRTDISJIOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-20-15(19)12-2-3-13(14(16)8-12)10-18-9-11-4-6-17-7-5-11/h2-8,18H,9-10H2,1H3.
What are the key properties of methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate?
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate has a molecular weight of 335.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate is sourced from PubChem (CID 102766482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).