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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Related Compounds

3-(N-(3-aminopyrazin-2-yl)anilino)propanenitrile
CID 102985244
5-amino-6-[N-(2-cyanoethyl)anilino]pyridine-3-carboxylic acid
CID 81447117
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile
CID 61228836
3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
CID 112646897
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070
3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
CID 62589022
3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
CID 62785654
3-(N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)anilino)propanenitrile
CID 80916506
3-(N-[6-(methylamino)-2-pyridinyl]anilino)propanenitrile
CID 80755033
3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile
CID 79881652
3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile
CID 80725914

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).