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

C16H17BrN2O2 — CID 102766635

IUPACmethyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cccc(C)n2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-11-4-3-5-14(19-11)10-18-9-13-7-6-12(8-15(13)17)16(20)21-2/h3-8,18H,9-10H2,1-2H3
InChIKeyYCKYYIFDENVADL-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.23
Rot. Bonds5

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

methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate (PubChem CID 102766635) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
PubChem CID102766635
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namemethyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cccc(C)n2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-11-4-3-5-14(19-11)10-18-9-13-7-6-12(8-15(13)17)16(20)21-2/h3-8,18H,9-10H2,1-2H3
InChIKeyYCKYYIFDENVADL-UHFFFAOYSA-N
XLogP3.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
CID 103247826
methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
CID 102766563
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
CID 106372217
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 65323552
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate (CID 102766635) is methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cccc(C)n2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate?
The InChIKey is YCKYYIFDENVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-4-3-5-14(19-11)10-18-9-13-7-6-12(8-15(13)17)16(20)21-2/h3-8,18H,9-10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate has a molecular weight of 349.23 g/mol, XLogP of 3.23, 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-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate is sourced from PubChem (CID 102766635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).