2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile

C17H21N3O — CID 3702433

IUPAC2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)C)c1
InChIInChI=1S/C17H21N3O/c1-5-20(6-2)16-8-7-15(9-14(11-18)12-19)17(10-16)21-13(3)4/h7-10,13H,5-6H2,1-4H3
InChIKeyPHHHCEUWHANUTM-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.75
Rot. Bonds6

About 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile

2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile (PubChem CID 3702433) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile
PubChem CID3702433
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)C)c1
InChIInChI=1S/C17H21N3O/c1-5-20(6-2)16-8-7-15(9-14(11-18)12-19)17(10-16)21-13(3)4/h7-10,13H,5-6H2,1-4H3
InChIKeyPHHHCEUWHANUTM-UHFFFAOYSA-N
XLogP3.75
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
5-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2852971
4-[bis[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-propan-2-yloxyaniline
CID 139618074
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706
1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68556126
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3945611
2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile
CID 21288905
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile
CID 5074532
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile (CID 3702433) is 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile is CCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)C)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile?
The InChIKey is PHHHCEUWHANUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-5-20(6-2)16-8-7-15(9-14(11-18)12-19)17(10-16)21-13(3)4/h7-10,13H,5-6H2,1-4H3.
What are the key properties of 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile?
2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile has a molecular weight of 283.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 3702433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).