2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C19H29N3 — CID 15918514

IUPAC2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CNC1=CC(=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/h9,15,22H,5-8,10-11,14H2,1-4H3
InChIKeyKUVPCTCFSDKDHE-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.84
Rot. Bonds7

About 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 15918514) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID15918514
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CNC1=CC(=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/h9,15,22H,5-8,10-11,14H2,1-4H3
InChIKeyKUVPCTCFSDKDHE-UHFFFAOYSA-N
XLogP4.84
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 15918514) is 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCCCC(CC)CNC1=CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is KUVPCTCFSDKDHE-UHFFFAOYSA-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/h9,15,22H,5-8,10-11,14H2,1-4H3.
What are the key properties of 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 299.46 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 15918514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).