ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine

C25H39N3 — CID 145460953

IUPACethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine
SMILESC=C(/N=C/C=C(\C)CC)c1cccc(C#N)c1.C=C(C)CC.CC.[H]N=C(C)C
InChIInChI=1S/C15H16N2.C5H10.C3H7N.C2H6/c1-4-12(2)8-9-17-13(3)15-7-5-6-14(10-15)11-16;1-4-5(2)3;1-3(2)4;1-2/h5-10H,3-4H2,1-2H3;2,4H2,1,3H3;4H,1-2H3;1-2H3/b12-8+,17-9+;;;
InChIKeyXVWXPHZYXCWQSU-KCENACDVSA-N
MW381.61 g/mol
LogP8.00
Rot. Bonds5

About ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine

ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine (PubChem CID 145460953) has the molecular formula C25H39N3 and a molecular weight of 381.61 g/mol. Its IUPAC name is ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine.

Molecular Properties

Compound Nameethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine
PubChem CID145460953
Molecular FormulaC25H39N3
Molecular Weight381.61 g/mol
Exact Mass381.31
IUPAC Nameethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine
SMILESC=C(/N=C/C=C(\C)CC)c1cccc(C#N)c1.C=C(C)CC.CC.[H]N=C(C)C
InChIInChI=1S/C15H16N2.C5H10.C3H7N.C2H6/c1-4-12(2)8-9-17-13(3)15-7-5-6-14(10-15)11-16;1-4-5(2)3;1-3(2)4;1-2/h5-10H,3-4H2,1-2H3;2,4H2,1,3H3;4H,1-2H3;1-2H3/b12-8+,17-9+;;;
InChIKeyXVWXPHZYXCWQSU-KCENACDVSA-N
XLogP8.00
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-(3-oxopentanoyl)benzonitrile
CID 63990730
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile
CID 145165460
3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
N-[1-(3-cyanophenyl)ethylidene]-N'-methylethanimidamide
CID 143176609
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
propyl 3-cyanobenzoate
CID 43389575
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine?
The IUPAC name of ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine (CID 145460953) is ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine.
What is the SMILES notation for ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine?
The canonical SMILES for ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine is C=C(/N=C/C=C(\C)CC)c1cccc(C#N)c1.C=C(C)CC.CC.[H]N=C(C)C.
What is the InChIKey of ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine?
The InChIKey is XVWXPHZYXCWQSU-KCENACDVSA-N. The full InChI is InChI=1S/C15H16N2.C5H10.C3H7N.C2H6/c1-4-12(2)8-9-17-13(3)15-7-5-6-14(10-15)11-16;1-4-5(2)3;1-3(2)4;1-2/h5-10H,3-4H2,1-2H3;2,4H2,1,3H3;4H,1-2H3;1-2H3/b12-8+,17-9+;;;.
What are the key properties of ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine?
ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine has a molecular weight of 381.61 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbut-1-ene;3-[1-[[(E)-3-methylpent-2-enylidene]amino]ethenyl]benzonitrile;propan-2-imine is sourced from PubChem (CID 145460953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).