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

C22H24N2 — CID 15657423

IUPAC4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cc(C#N)cc2ccccc12
InChIInChI=1S/C22H24N2/c1-22(2,3)12-8-5-9-13-24(4)17-20-15-18(16-23)14-19-10-6-7-11-21(19)20/h5-7,9-11,14-15H,13,17H2,1-4H3/b9-5+
InChIKeySKRVWCFFGKVNMG-WEVVVXLNSA-N
MW316.45 g/mol
LogP4.75
Rot. Bonds4

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

4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile (PubChem CID 15657423) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile
PubChem CID15657423
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cc(C#N)cc2ccccc12
InChIInChI=1S/C22H24N2/c1-22(2,3)12-8-5-9-13-24(4)17-20-15-18(16-23)14-19-10-6-7-11-21(19)20/h5-7,9-11,14-15H,13,17H2,1-4H3/b9-5+
InChIKeySKRVWCFFGKVNMG-WEVVVXLNSA-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 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile (CID 15657423) is 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile is CN(C/C=C/C#CC(C)(C)C)Cc1cc(C#N)cc2ccccc12.
What is the InChIKey of 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile?
The InChIKey is SKRVWCFFGKVNMG-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H24N2/c1-22(2,3)12-8-5-9-13-24(4)17-20-15-18(16-23)14-19-10-6-7-11-21(19)20/h5-7,9-11,14-15H,13,17H2,1-4H3/b9-5+.
What are the key properties of 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile?
4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-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 4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 15657423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).