3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile

C15H15BrN4 — CID 104506211

IUPAC3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
SMILESCc1c(N)cnc(N(CCC#N)c2ccccc2)c1Br
InChIInChI=1S/C15H15BrN4/c1-11-13(18)10-19-15(14(11)16)20(9-5-8-17)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9,18H2,1H3
InChIKeyVEXZEXUPPLOWQA-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.79
Rot. Bonds4

About 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile

3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile (PubChem CID 104506211) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
PubChem CID104506211
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
SMILESCc1c(N)cnc(N(CCC#N)c2ccccc2)c1Br
InChIInChI=1S/C15H15BrN4/c1-11-13(18)10-19-15(14(11)16)20(9-5-8-17)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9,18H2,1H3
InChIKeyVEXZEXUPPLOWQA-UHFFFAOYSA-N
XLogP3.79
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile?
The IUPAC name of 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile (CID 104506211) is 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile is Cc1c(N)cnc(N(CCC#N)c2ccccc2)c1Br.
What is the InChIKey of 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile?
The InChIKey is VEXZEXUPPLOWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c1-11-13(18)10-19-15(14(11)16)20(9-5-8-17)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9,18H2,1H3.
What are the key properties of 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile?
3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile has a molecular weight of 331.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile is sourced from PubChem (CID 104506211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).