methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate

C15H15FN2O2 — CID 81311822

IUPACmethyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2ccc(C)cn2)c1
InChIInChI=1S/C15H15FN2O2/c1-10-3-5-12(17-8-10)9-18-14-7-11(15(19)20-2)4-6-13(14)16/h3-8,18H,9H2,1-2H3
InChIKeyNJZZNIDMMNZVNU-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.93
Rot. Bonds4

About methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate

methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate (PubChem CID 81311822) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
PubChem CID81311822
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Namemethyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCc2ccc(C)cn2)c1
InChIInChI=1S/C15H15FN2O2/c1-10-3-5-12(17-8-10)9-18-14-7-11(15(19)20-2)4-6-13(14)16/h3-8,18H,9H2,1-2H3
InChIKeyNJZZNIDMMNZVNU-UHFFFAOYSA-N
XLogP2.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452
2-fluoro-5-methyl-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312960
N-[4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]phenyl]acetamide
CID 81311947
methyl 5-fluoro-2-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81312860
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 6-[(2-chloro-5-methylanilino)methyl]pyridine-3-carboxylate
CID 107634700
6-[(2-fluoro-5-methylanilino)methyl]pyridin-3-ol
CID 79776132
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449
methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
CID 81270988
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
4-fluoro-3-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 114838475

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate (CID 81311822) is methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate is COC(=O)c1ccc(F)c(NCc2ccc(C)cn2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate?
The InChIKey is NJZZNIDMMNZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-3-5-12(17-8-10)9-18-14-7-11(15(19)20-2)4-6-13(14)16/h3-8,18H,9H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate?
methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate has a molecular weight of 274.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 81311822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).