2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile

C14H12BrN3O — CID 107276326

IUPAC2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Br)c2)cn1
InChIInChI=1S/C14H12BrN3O/c1-19-14-5-2-10(9-18-14)8-17-12-4-3-11(7-16)13(15)6-12/h2-6,9,17H,8H2,1H3
InChIKeyQLEUBDLQVXDWJK-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.34
Rot. Bonds4

About 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile

2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile (PubChem CID 107276326) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
PubChem CID107276326
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Br)c2)cn1
InChIInChI=1S/C14H12BrN3O/c1-19-14-5-2-10(9-18-14)8-17-12-4-3-11(7-16)13(15)6-12/h2-6,9,17H,8H2,1H3
InChIKeyQLEUBDLQVXDWJK-UHFFFAOYSA-N
XLogP3.34
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[[(6-methoxy-3-pyridinyl)amino]methyl]benzonitrile
CID 106786755
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
3-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114936305
3,4-dimethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936284
2,3-difluoro-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107933778
4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936317
2,4,6-tribromo-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936392
N-[(4-bromo-3-fluorophenyl)methyl]-6-methoxypyridin-3-amine
CID 81432610
3-iodo-N-[(6-methoxy-3-pyridinyl)methyl]-4-methylaniline
CID 114936508
4-tert-butyl-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936268
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60710968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile (CID 107276326) is 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile is COc1ccc(CNc2ccc(C#N)c(Br)c2)cn1.
What is the InChIKey of 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is QLEUBDLQVXDWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-14-5-2-10(9-18-14)8-17-12-4-3-11(7-16)13(15)6-12/h2-6,9,17H,8H2,1H3.
What are the key properties of 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile?
2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 107276326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).