3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile

C20H26N2 — CID 123279919

IUPAC3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile
SMILESC=C(/N=C(\C)CC#N)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C20H26N2/c1-14(9-12-21)22-15(2)16-7-8-17-18(13-16)20(5,6)11-10-19(17,3)4/h7-8,13H,2,9-11H2,1,3-6H3/b22-14+
InChIKeyUVULRGCGFOEIPG-HYARGMPZSA-N
MW294.44 g/mol
LogP5.38
Rot. Bonds3

About 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile

3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile (PubChem CID 123279919) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile.

Molecular Properties

Compound Name3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile
PubChem CID123279919
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile
SMILESC=C(/N=C(\C)CC#N)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C20H26N2/c1-14(9-12-21)22-15(2)16-7-8-17-18(13-16)20(5,6)11-10-19(17,3)4/h7-8,13H,2,9-11H2,1,3-6H3/b22-14+
InChIKeyUVULRGCGFOEIPG-HYARGMPZSA-N
XLogP5.38
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile?
The IUPAC name of 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile (CID 123279919) is 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile.
What is the SMILES notation for 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile?
The canonical SMILES for 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile is C=C(/N=C(\C)CC#N)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile?
The InChIKey is UVULRGCGFOEIPG-HYARGMPZSA-N. The full InChI is InChI=1S/C20H26N2/c1-14(9-12-21)22-15(2)16-7-8-17-18(13-16)20(5,6)11-10-19(17,3)4/h7-8,13H,2,9-11H2,1,3-6H3/b22-14+.
What are the key properties of 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile?
3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile has a molecular weight of 294.44 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenylimino]butanenitrile is sourced from PubChem (CID 123279919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).