2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile

C17H17N3O — CID 15956117

IUPAC2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ccccn2)ccc1C#N
InChIInChI=1S/C17H17N3O/c1-13(2)8-10-21-16-11-15(7-6-14(16)12-18)20-17-5-3-4-9-19-17/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyXFGQJPWPECUBQJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.04
Rot. Bonds5

About 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile

2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile (PubChem CID 15956117) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile
PubChem CID15956117
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ccccn2)ccc1C#N
InChIInChI=1S/C17H17N3O/c1-13(2)8-10-21-16-11-15(7-6-14(16)12-18)20-17-5-3-4-9-19-17/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyXFGQJPWPECUBQJ-UHFFFAOYSA-N
XLogP4.04
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]pyridin-2-amine
CID 9880373
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
2-(3-Methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
CID 15956122
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
2-[(2-Methylaminoethyl)(P-Methoxybenzyl)Amino]Pyridine
CID 153224
N-(4-Methoxybenzyl)pyridin-2-amine
CID 97452
4-Methoxy-3-[2-[(3-Methoxy-4-Morpholin-4-Yl-Phenyl)amino]pyridin-4-Yl]benzenecarbonitrile
CID 71540729
4-Amino-2-(3-methoxyanilino)-5-pyrimidinecarbonitrile
CID 2816559

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile?
The IUPAC name of 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile (CID 15956117) is 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile.
What is the SMILES notation for 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile?
The canonical SMILES for 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile is CC(C)=CCOc1cc(Nc2ccccn2)ccc1C#N.
What is the InChIKey of 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile?
The InChIKey is XFGQJPWPECUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13(2)8-10-21-16-11-15(7-6-14(16)12-18)20-17-5-3-4-9-19-17/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile?
2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoxy)-4-(pyridin-2-ylamino)benzonitrile is sourced from PubChem (CID 15956117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).