3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile

C15H14BrN3O2 — CID 84593512

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
SMILESCOc1cc(Br)c(CNc2cnccc2C#N)cc1OC
InChIInChI=1S/C15H14BrN3O2/c1-20-14-5-11(12(16)6-15(14)21-2)8-19-13-9-18-4-3-10(13)7-17/h3-6,9,19H,8H2,1-2H3
InChIKeyKDAOGROFIRVDHU-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.35
Rot. Bonds5

About 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile

3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile (PubChem CID 84593512) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
PubChem CID84593512
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
SMILESCOc1cc(Br)c(CNc2cnccc2C#N)cc1OC
InChIInChI=1S/C15H14BrN3O2/c1-20-14-5-11(12(16)6-15(14)21-2)8-19-13-9-18-4-3-10(13)7-17/h3-6,9,19H,8H2,1-2H3
InChIKeyKDAOGROFIRVDHU-UHFFFAOYSA-N
XLogP3.35
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile (CID 84593512) is 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile is COc1cc(Br)c(CNc2cnccc2C#N)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile?
The InChIKey is KDAOGROFIRVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-20-14-5-11(12(16)6-15(14)21-2)8-19-13-9-18-4-3-10(13)7-17/h3-6,9,19H,8H2,1-2H3.
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile?
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile has a molecular weight of 348.20 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 84593512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).