2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile

C16H13N3O — CID 168543678

IUPAC2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
SMILESCCOc1ccc2cc(NC=C(C#N)C#N)ccc2c1
InChIInChI=1S/C16H13N3O/c1-2-20-16-6-4-13-7-15(5-3-14(13)8-16)19-11-12(9-17)10-18/h3-8,11,19H,2H2,1H3
InChIKeyWNPZPMQPASZHKU-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.58
Rot. Bonds4

About 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile

2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile (PubChem CID 168543678) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
PubChem CID168543678
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
SMILESCCOc1ccc2cc(NC=C(C#N)C#N)ccc2c1
InChIInChI=1S/C16H13N3O/c1-2-20-16-6-4-13-7-15(5-3-14(13)8-16)19-11-12(9-17)10-18/h3-8,11,19H,2H2,1H3
InChIKeyWNPZPMQPASZHKU-UHFFFAOYSA-N
XLogP3.58
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.58
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-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
2-[[(1-methoxyisoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168543664
2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
CID 168542063
2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
CID 168543395
2-[[(3-chloroisoquinolin-6-yl)amino]methylidene]propanedinitrile
CID 168544670
2,6-diethoxyanthracene
CID 12651989
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile (CID 168543678) is 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile is CCOc1ccc2cc(NC=C(C#N)C#N)ccc2c1.
What is the InChIKey of 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile?
The InChIKey is WNPZPMQPASZHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-2-20-16-6-4-13-7-15(5-3-14(13)8-16)19-11-12(9-17)10-18/h3-8,11,19H,2H2,1H3.
What are the key properties of 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile?
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile has a molecular weight of 263.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168543678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).