4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene

C23H36N2O2 — CID 143332870

IUPAC4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene
SMILESCC/C=C(\CC)OCO/C=C/C(C)C.CCNc1ccc(C#N)c(C)c1C
InChIInChI=1S/C12H22O2.C11H14N2/c1-5-7-12(6-2)14-10-13-9-8-11(3)4;1-4-13-11-6-5-10(7-12)8(2)9(11)3/h7-9,11H,5-6,10H2,1-4H3;5-6,13H,4H2,1-3H3/b9-8+,12-7+;
InChIKeyALUHWNLTPUXOME-HJSFOAQASA-N
MW372.55 g/mol
LogP6.46
Rot. Bonds9

About 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene

4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene (PubChem CID 143332870) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene.

Molecular Properties

Compound Name4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene
PubChem CID143332870
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene
SMILESCC/C=C(\CC)OCO/C=C/C(C)C.CCNc1ccc(C#N)c(C)c1C
InChIInChI=1S/C12H22O2.C11H14N2/c1-5-7-12(6-2)14-10-13-9-8-11(3)4;1-4-13-11-6-5-10(7-12)8(2)9(11)3/h7-9,11H,5-6,10H2,1-4H3;5-6,13H,4H2,1-3H3/b9-8+,12-7+;
InChIKeyALUHWNLTPUXOME-HJSFOAQASA-N
XLogP6.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene?
The IUPAC name of 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene (CID 143332870) is 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene.
What is the SMILES notation for 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene?
The canonical SMILES for 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene is CC/C=C(\CC)OCO/C=C/C(C)C.CCNc1ccc(C#N)c(C)c1C.
What is the InChIKey of 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene?
The InChIKey is ALUHWNLTPUXOME-HJSFOAQASA-N. The full InChI is InChI=1S/C12H22O2.C11H14N2/c1-5-7-12(6-2)14-10-13-9-8-11(3)4;1-4-13-11-6-5-10(7-12)8(2)9(11)3/h7-9,11H,5-6,10H2,1-4H3;5-6,13H,4H2,1-3H3/b9-8+,12-7+;.
What are the key properties of 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene?
4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene has a molecular weight of 372.55 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2,3-dimethylbenzonitrile;(E)-3-[[(E)-3-methylbut-1-enoxy]methoxy]hex-3-ene is sourced from PubChem (CID 143332870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).