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

C14H12BrN3O — CID 114905243

IUPAC4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
SMILESCOc1ncccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H12BrN3O/c1-19-14-11(3-2-6-17-14)9-18-13-7-12(15)5-4-10(13)8-16/h2-7,18H,9H2,1H3
InChIKeyGDYVTVGASUQPNJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.34
Rot. Bonds4

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

4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile (PubChem CID 114905243) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
PubChem CID114905243
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
SMILESCOc1ncccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H12BrN3O/c1-19-14-11(3-2-6-17-14)9-18-13-7-12(15)5-4-10(13)8-16/h2-7,18H,9H2,1H3
InChIKeyGDYVTVGASUQPNJ-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

4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
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4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
3-[(2-methoxy-3-pyridinyl)methylamino]pyridazine-4-carbonitrile
CID 80515426
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-chloro-6-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 60733884
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
CID 58259421
4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]pyridin-4-amine
CID 104776820
1-(2,5-dibromophenyl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 55698371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile (CID 114905243) is 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile is COc1ncccc1CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is GDYVTVGASUQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-14-11(3-2-6-17-14)9-18-13-7-12(15)5-4-10(13)8-16/h2-7,18H,9H2,1H3.
What are the key properties of 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile?
4-bromo-2-[(2-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 4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 114905243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).