2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile

C19H29N3 — CID 123137506

IUPAC2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
SMILESCCCCC(CC)C/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C19H29N3/c1-5-7-8-15(6-2)14-22-18-9-16(17(12-20)13-21)10-19(3,4)11-18/h9,15,17H,5-8,10-11,14H2,1-4H3/b22-18+
InChIKeyNBMFJWZEEZPLOR-RELWKKBWSA-N
MW299.46 g/mol
LogP5.05
Rot. Bonds7

About 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile

2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile (PubChem CID 123137506) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
PubChem CID123137506
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
SMILESCCCCC(CC)C/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C19H29N3/c1-5-7-8-15(6-2)14-22-18-9-16(17(12-20)13-21)10-19(3,4)11-18/h9,15,17H,5-8,10-11,14H2,1-4H3/b22-18+
InChIKeyNBMFJWZEEZPLOR-RELWKKBWSA-N
XLogP5.05
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile
CID 146187719
2-[3-[2-[[3-(Dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123395344
3,5,5-trimethyl-N-[5-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]pentyl]cyclohex-2-en-1-imine
CID 141295656
2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
2-[3-(Cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
CID 123520407
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
7-(N-ethyl-C-propylcarbonimidoyl)-8a-methyl-3-methylidene-8-(methylideneamino)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile
CID 132095773
N-[7-(1,3-dimethylcyclohex-3-en-1-yl)-4-propyloctyl]propan-2-imine
CID 139403765
2-methylbutanenitrile;(Z)-2-methylbut-2-enenitrile;2,3,5,6-tetramethyl-2,3-dihydropyridine;2,3,5,6-tetramethyl-2,3,4,5-tetrahydropyridine
CID 161997290
6-(4-Tert-butylcyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine
CID 164751143

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
The IUPAC name of 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile (CID 123137506) is 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile.
What is the SMILES notation for 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
The canonical SMILES for 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile is CCCCC(CC)C/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
The InChIKey is NBMFJWZEEZPLOR-RELWKKBWSA-N. The full InChI is InChI=1S/C19H29N3/c1-5-7-8-15(6-2)14-22-18-9-16(17(12-20)13-21)10-19(3,4)11-18/h9,15,17H,5-8,10-11,14H2,1-4H3/b22-18+.
What are the key properties of 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile has a molecular weight of 299.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile is sourced from PubChem (CID 123137506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).