(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile

C14H15N3 — CID 67840148

IUPAC(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
SMILESCCN(CC)c1ccc(/C(C#N)=C/C#N)cc1
InChIInChI=1S/C14H15N3/c1-3-17(4-2)14-7-5-12(6-8-14)13(11-16)9-10-15/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyLABOTRHYOMZVPF-UKTHLTGXSA-N
MW225.29 g/mol
LogP2.96
Rot. Bonds4

About (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile

(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile (PubChem CID 67840148) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
PubChem CID67840148
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
SMILESCCN(CC)c1ccc(/C(C#N)=C/C#N)cc1
InChIInChI=1S/C14H15N3/c1-3-17(4-2)14-7-5-12(6-8-14)13(11-16)9-10-15/h5-9H,3-4H2,1-2H3/b13-9+
InChIKeyLABOTRHYOMZVPF-UKTHLTGXSA-N
XLogP2.96
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile?
The IUPAC name of (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile (CID 67840148) is (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile?
The canonical SMILES for (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile is CCN(CC)c1ccc(/C(C#N)=C/C#N)cc1.
What is the InChIKey of (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile?
The InChIKey is LABOTRHYOMZVPF-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15N3/c1-3-17(4-2)14-7-5-12(6-8-14)13(11-16)9-10-15/h5-9H,3-4H2,1-2H3/b13-9+.
What are the key properties of (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile?
(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile has a molecular weight of 225.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile is sourced from PubChem (CID 67840148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).