2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile

C17H13N3O — CID 168543654

IUPAC2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
SMILESCc1cccc(NC=C(C#N)C#N)c1Oc1ccccc1
InChIInChI=1S/C17H13N3O/c1-13-6-5-9-16(20-12-14(10-18)11-19)17(13)21-15-7-3-2-4-8-15/h2-9,12,20H,1H3
InChIKeyBGDVFYKVXYVLTQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP4.13
Rot. Bonds4

About 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile

2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile (PubChem CID 168543654) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
PubChem CID168543654
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
SMILESCc1cccc(NC=C(C#N)C#N)c1Oc1ccccc1
InChIInChI=1S/C17H13N3O/c1-13-6-5-9-16(20-12-14(10-18)11-19)17(13)21-15-7-3-2-4-8-15/h2-9,12,20H,1H3
InChIKeyBGDVFYKVXYVLTQ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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

N-(3-methyl-2-phenoxyphenyl)ethanethioamide
CID 155056179
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179
2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
CID 168541826
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805
2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
CID 168544399
2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
CID 168543446
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(2-ethenylanilino)methylidene]propanedinitrile
CID 168542247
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile (CID 168543654) is 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile is Cc1cccc(NC=C(C#N)C#N)c1Oc1ccccc1.
What is the InChIKey of 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile?
The InChIKey is BGDVFYKVXYVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-13-6-5-9-16(20-12-14(10-18)11-19)17(13)21-15-7-3-2-4-8-15/h2-9,12,20H,1H3.
What are the key properties of 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile?
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile has a molecular weight of 275.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).