2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile

C17H13N3O2 — CID 168542179

IUPAC2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
SMILESCOc1ccc(Oc2ccccc2NC=C(C#N)C#N)cc1
InChIInChI=1S/C17H13N3O2/c1-21-14-6-8-15(9-7-14)22-17-5-3-2-4-16(17)20-12-13(10-18)11-19/h2-9,12,20H,1H3
InChIKeyHPHIYDUENPSJOJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.83
Rot. Bonds5

About 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile

2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile (PubChem CID 168542179) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
PubChem CID168542179
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
SMILESCOc1ccc(Oc2ccccc2NC=C(C#N)C#N)cc1
InChIInChI=1S/C17H13N3O2/c1-21-14-6-8-15(9-7-14)22-17-5-3-2-4-16(17)20-12-13(10-18)11-19/h2-9,12,20H,1H3
InChIKeyHPHIYDUENPSJOJ-UHFFFAOYSA-N
XLogP3.83
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methoxyphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169338491
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
CID 168545096
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
2-(4-methoxyphenoxy)benzenediazonium
CID 10358242
2-(4-methoxyphenoxy)phenol
CID 54145402
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
N-[2-(2,2-dicyanoethenylamino)-4-methoxyphenyl]methanesulfonamide
CID 168545331
2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
CID 168544399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile (CID 168542179) is 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile is COc1ccc(Oc2ccccc2NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
The InChIKey is HPHIYDUENPSJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-21-14-6-8-15(9-7-14)22-17-5-3-2-4-16(17)20-12-13(10-18)11-19/h2-9,12,20H,1H3.
What are the key properties of 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile has a molecular weight of 291.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).