2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile

C17H13N3O — CID 168542114

IUPAC2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
SMILESCOc1cccc(-c2ccc(NC=C(C#N)C#N)cc2)c1
InChIInChI=1S/C17H13N3O/c1-21-17-4-2-3-15(9-17)14-5-7-16(8-6-14)20-12-13(10-18)11-19/h2-9,12,20H,1H3
InChIKeyLXIJGHJXFXPCSX-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.71
Rot. Bonds4

About 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile

2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile (PubChem CID 168542114) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
PubChem CID168542114
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
SMILESCOc1cccc(-c2ccc(NC=C(C#N)C#N)cc2)c1
InChIInChI=1S/C17H13N3O/c1-21-17-4-2-3-15(9-17)14-5-7-16(8-6-14)20-12-13(10-18)11-19/h2-9,12,20H,1H3
InChIKeyLXIJGHJXFXPCSX-UHFFFAOYSA-N
XLogP3.71
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
CID 168544265
2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168544300
4-(2,2-dicyanoethenylamino)-N-(3-methoxyphenyl)benzenesulfonamide
CID 168543230
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
3-(3-methoxyphenyl)benzonitrile
CID 4189594
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile (CID 168542114) is 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile is COc1cccc(-c2ccc(NC=C(C#N)C#N)cc2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile?
The InChIKey is LXIJGHJXFXPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-21-17-4-2-3-15(9-17)14-5-7-16(8-6-14)20-12-13(10-18)11-19/h2-9,12,20H,1H3.
What are the key properties of 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile?
2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile has a molecular weight of 275.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).