ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile

C16H22N2 — CID 145165460

IUPACethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile
SMILESCC.CN/C=C(\C=C(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2.C2H6/c1-11(2)7-14(10-16-3)13-6-4-5-12(8-13)9-15;1-2/h4-8,10,16H,1-3H3;1-2H3/b14-10+;
InChIKeyGBUFLZCVHIZSJM-KMZJGFRYSA-N
MW242.37 g/mol
LogP4.11
Rot. Bonds3

About ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile

ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile (PubChem CID 145165460) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile.

Molecular Properties

Compound Nameethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile
PubChem CID145165460
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Nameethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile
SMILESCC.CN/C=C(\C=C(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2.C2H6/c1-11(2)7-14(10-16-3)13-6-4-5-12(8-13)9-15;1-2/h4-8,10,16H,1-3H3;1-2H3/b14-10+;
InChIKeyGBUFLZCVHIZSJM-KMZJGFRYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
CID 89247823
3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
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3-cyano-N-(2-oxopropyl)benzamide
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3-(azanylidyne(113C)methyl)(13C)benzoic acid
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ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
methyl 3-(3-cyanophenyl)-5-(4-nitrophenyl)penta-2,4-dienoate
CID 54059907
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
(E)-3-(3-cyanophenyl)-4-methylpent-2-enoic acid
CID 70094853
3-cyanobenzenecarbothioamide
CID 23279245
3-cyanobenzoic acid;silver
CID 88821173
3-(4-oxopentanoyl)benzonitrile
CID 43608274
N-[1-(3-cyanophenyl)ethylidene]-N'-methylethanimidamide
CID 143176609

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile?
The IUPAC name of ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile (CID 145165460) is ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile.
What is the SMILES notation for ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile?
The canonical SMILES for ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile is CC.CN/C=C(\C=C(C)C)c1cccc(C#N)c1.
What is the InChIKey of ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile?
The InChIKey is GBUFLZCVHIZSJM-KMZJGFRYSA-N. The full InChI is InChI=1S/C14H16N2.C2H6/c1-11(2)7-14(10-16-3)13-6-4-5-12(8-13)9-15;1-2/h4-8,10,16H,1-3H3;1-2H3/b14-10+;.
What are the key properties of ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile?
ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile is sourced from PubChem (CID 145165460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).