2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile

C19H24N2 — CID 123520407

IUPAC2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
SMILESCC(C#N)C1=C/C(=N\CC2=CC=CCC=C2)CC(C)(C)C1
InChIInChI=1S/C19H24N2/c1-15(13-20)17-10-18(12-19(2,3)11-17)21-14-16-8-6-4-5-7-9-16/h4,6-10,15H,5,11-12,14H2,1-3H3/b21-18+
InChIKeyBMXFFSASIAVYTA-DYTRJAOYSA-N
MW280.41 g/mol
LogP4.78
Rot. Bonds3

About 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile

2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile (PubChem CID 123520407) has the molecular formula C19H24N2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
PubChem CID123520407
Molecular FormulaC19H24N2
Molecular Weight280.41 g/mol
Exact Mass280.19
IUPAC Name2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
SMILESCC(C#N)C1=C/C(=N\CC2=CC=CCC=C2)CC(C)(C)C1
InChIInChI=1S/C19H24N2/c1-15(13-20)17-10-18(12-19(2,3)11-17)21-14-16-8-6-4-5-7-9-16/h4,6-10,15H,5,11-12,14H2,1-3H3/b21-18+
InChIKeyBMXFFSASIAVYTA-DYTRJAOYSA-N
XLogP4.78
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[3-(Dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123395344
2-[3-(2-Ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123137506
4-(3-cyclohepta-1,6-dien-1-ylpropyl)-N-methylcyclohex-2-en-1-imine
CID 123586387
2-(5,5-Dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
CID 123601282
2-(5,5-Dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
CID 123621744
3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile
CID 129066397
(E)-N-[(E)-but-1-enyl]-4-methyl-3-[(Z)-prop-1-enyl]hept-3-en-2-imine;ethane;3-propylcyclohexane-1-carbonitrile
CID 168186225
3-(4-Ethyliminocyclohex-2-en-1-yl)propanenitrile
CID 11104631
(4Z,6E)-6-(2-cyclohexyl-4-methyl-3H-pyrrol-5-yl)-3-imino-2,2-dimethylocta-4,6-dienenitrile
CID 144261934

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile?
The IUPAC name of 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile (CID 123520407) is 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile.
What is the SMILES notation for 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile?
The canonical SMILES for 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile is CC(C#N)C1=C/C(=N\CC2=CC=CCC=C2)CC(C)(C)C1.
What is the InChIKey of 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile?
The InChIKey is BMXFFSASIAVYTA-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-15(13-20)17-10-18(12-19(2,3)11-17)21-14-16-8-6-4-5-7-9-16/h4,6-10,15H,5,11-12,14H2,1-3H3/b21-18+.
What are the key properties of 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile?
2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile has a molecular weight of 280.41 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile is sourced from PubChem (CID 123520407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).