2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile

C14H16N4O — CID 168543395

IUPAC2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
SMILESCN(C)CCOc1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H16N4O/c1-18(2)7-8-19-14-5-3-13(4-6-14)17-11-12(9-15)10-16/h3-6,11,17H,7-8H2,1-2H3
InChIKeyHIKFSFVYRNSDEY-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.97
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile

2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile (PubChem CID 168543395) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
PubChem CID168543395
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
SMILESCN(C)CCOc1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H16N4O/c1-18(2)7-8-19-14-5-3-13(4-6-14)17-11-12(9-15)10-16/h3-6,11,17H,7-8H2,1-2H3
InChIKeyHIKFSFVYRNSDEY-UHFFFAOYSA-N
XLogP1.97
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.97
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

4-[2-(dimethylamino)ethoxy]-N-(2-methoxyethyl)aniline
CID 82539793
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile
CID 168544377
4-[2-(dimethylamino)ethoxy]-N-[(4-fluorophenyl)methyl]aniline
CID 60942297
1-chloro-3-[4-[2-(dimethylamino)ethoxy]anilino]propan-2-ol
CID 168638697
3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345611
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
2-[[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]methylidene]propanedinitrile
CID 168543561
2-[[4-[2-(dimethylamino)-1,3-dihydroxypropyl]anilino]methylidene]propanedinitrile
CID 168543930
4-[4-[2-(dimethylamino)ethoxy]anilino]butanoic acid
CID 82539509
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
CID 171871163
[4-[2-(dimethylamino)ethoxy]anilino]urea
CID 144637882

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile (CID 168543395) is 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile is CN(C)CCOc1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile?
The InChIKey is HIKFSFVYRNSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-18(2)7-8-19-14-5-3-13(4-6-14)17-11-12(9-15)10-16/h3-6,11,17H,7-8H2,1-2H3.
What are the key properties of 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile?
2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile has a molecular weight of 256.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).