5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile

C22H24N2 — CID 15657405

IUPAC5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)cccc12
InChIInChI=1S/C22H24N2/c1-22(2,3)14-6-5-7-15-24(4)17-19-11-9-12-20-18(16-23)10-8-13-21(19)20/h5,7-13H,15,17H2,1-4H3/b7-5+
InChIKeyRGQDRTVUPDBAKW-FNORWQNLSA-N
MW316.45 g/mol
LogP4.75
Rot. Bonds4

About 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile

5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile (PubChem CID 15657405) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile
PubChem CID15657405
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)cccc12
InChIInChI=1S/C22H24N2/c1-22(2,3)14-6-5-7-15-24(4)17-19-11-9-12-20-18(16-23)10-8-13-21(19)20/h5,7-13H,15,17H2,1-4H3/b7-5+
InChIKeyRGQDRTVUPDBAKW-FNORWQNLSA-N
XLogP4.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile?
The IUPAC name of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile (CID 15657405) is 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile?
The canonical SMILES for 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)cccc12.
What is the InChIKey of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile?
The InChIKey is RGQDRTVUPDBAKW-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24N2/c1-22(2,3)14-6-5-7-15-24(4)17-19-11-9-12-20-18(16-23)10-8-13-21(19)20/h5,7-13H,15,17H2,1-4H3/b7-5+.
What are the key properties of 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile?
5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile has a molecular weight of 316.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 15657405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).