2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile

C15H15N3O — CID 6075453

IUPAC2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(/C=C/N(C)C)=C(C#N)C#N)cc1
InChIInChI=1S/C15H15N3O/c1-18(2)9-8-15(13(10-16)11-17)12-4-6-14(19-3)7-5-12/h4-9H,1-3H3/b9-8+
InChIKeyCGFUUHFPKXDGJT-CMDGGOBGSA-N
MW253.30 g/mol
LogP2.57
Rot. Bonds4

About 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile (PubChem CID 6075453) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
PubChem CID6075453
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(/C=C/N(C)C)=C(C#N)C#N)cc1
InChIInChI=1S/C15H15N3O/c1-18(2)9-8-15(13(10-16)11-17)12-4-6-14(19-3)7-5-12/h4-9H,1-3H3/b9-8+
InChIKeyCGFUUHFPKXDGJT-CMDGGOBGSA-N
XLogP2.57
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 2724612
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
3-(dimethylamino)-N,N-bis(4-methoxyphenyl)prop-2-enethioamide
CID 51682775
2-cyano-5-(dimethylamino)-3-phenylpenta-2,4-dienamide
CID 617813
2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile
CID 2786776
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 11816521
[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
CID 154722815

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile (CID 6075453) is 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile is COc1ccc(C(/C=C/N(C)C)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is CGFUUHFPKXDGJT-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15N3O/c1-18(2)9-8-15(13(10-16)11-17)12-4-6-14(19-3)7-5-12/h4-9H,1-3H3/b9-8+.
What are the key properties of 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 253.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 6075453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).