(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

C13H16N2 — CID 6118722

IUPAC(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C13H16N2/c1-3-15(4-2)13-9-7-12(8-10-13)6-5-11-14/h5-10H,3-4H2,1-2H3/b6-5+
InChIKeyNPWFCIFHEOTMMN-AATRIKPKSA-N
MW200.28 g/mol
LogP3.07
Rot. Bonds4

About (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile (PubChem CID 6118722) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
PubChem CID6118722
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C13H16N2/c1-3-15(4-2)13-9-7-12(8-10-13)6-5-11-14/h5-10H,3-4H2,1-2H3/b6-5+
InChIKeyNPWFCIFHEOTMMN-AATRIKPKSA-N
XLogP3.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile (CID 6118722) is (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile is CCN(CC)c1ccc(/C=C/C#N)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The InChIKey is NPWFCIFHEOTMMN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-15(4-2)13-9-7-12(8-10-13)6-5-11-14/h5-10H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile has a molecular weight of 200.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 6118722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).