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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Related Compounds

4-(2,2-Diethoxyethylamino)-2-(trifluoromethyl)benzonitrile
CID 81092914
1-Cyano-5-[(2,2-dimethoxyethyl)amino]benzocyclobutane
CID 15523870
(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline
CID 142349780
(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline
CID 143818835
[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane
CID 143818912
Ethane;2-(ethylamino)-5-methylbenzonitrile;ethyl formate
CID 171805438
4-[(3-Methoxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 61956480
N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline
CID 63697413
4-[(3-Methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
4-(3-Ethoxypropylamino)-2-methylbenzonitrile
CID 81273330
4-(3-Methoxypropylamino)-2-methylbenzonitrile
CID 81273439
4-(4-Methoxybutylamino)-2-methylbenzonitrile
CID 81273563

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).