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

C14H12BrN3O — CID 114881000

IUPAC2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2cccc(Br)c2C#N)ccn1
InChIInChI=1S/C14H12BrN3O/c1-19-14-7-10(5-6-17-14)9-18-13-4-2-3-12(15)11(13)8-16/h2-7,18H,9H2,1H3
InChIKeyVCAXUPZAGWBOMY-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.34
Rot. Bonds4

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

2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile (PubChem CID 114881000) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
PubChem CID114881000
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2cccc(Br)c2C#N)ccn1
InChIInChI=1S/C14H12BrN3O/c1-19-14-7-10(5-6-17-14)9-18-13-4-2-3-12(15)11(13)8-16/h2-7,18H,9H2,1H3
InChIKeyVCAXUPZAGWBOMY-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-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
2-fluoro-6-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]benzonitrile
CID 60507745
2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 107533643
8-bromo-N-[(2-methoxy-4-pyridinyl)methyl]quinolin-2-amine
CID 133370284
2-bromo-6-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 114881034
4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 65342517
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
1-(2-methoxy-4-pyridinyl)-N-methylmethanamine;hydrochloride
CID 154963549
2-[(2-methoxy-4-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 62995922
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803630
2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 114880886

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile (CID 114881000) is 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile is COc1cc(CNc2cccc(Br)c2C#N)ccn1.
What is the InChIKey of 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
The InChIKey is VCAXUPZAGWBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-14-7-10(5-6-17-14)9-18-13-4-2-3-12(15)11(13)8-16/h2-7,18H,9H2,1H3.
What are the key properties of 2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
2-bromo-6-[(2-methoxy-4-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-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 114881000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).