2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile

C14H14N2 — CID 24973753

IUPAC2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(C)c1ccccc1
InChIInChI=1S/C14H14N2/c1-3-9-14(10-15,11-16)12(2)13-7-5-4-6-8-13/h3-8,12H,1,9H2,2H3
InChIKeyNNTKXIVCDQPHDZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.40
Rot. Bonds4

About 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile

2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile (PubChem CID 24973753) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
PubChem CID24973753
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(C)c1ccccc1
InChIInChI=1S/C14H14N2/c1-3-9-14(10-15,11-16)12(2)13-7-5-4-6-8-13/h3-8,12H,1,9H2,2H3
InChIKeyNNTKXIVCDQPHDZ-UHFFFAOYSA-N
XLogP3.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile (CID 24973753) is 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)C(C)c1ccccc1.
What is the InChIKey of 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile?
The InChIKey is NNTKXIVCDQPHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-3-9-14(10-15,11-16)12(2)13-7-5-4-6-8-13/h3-8,12H,1,9H2,2H3.
What are the key properties of 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile?
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile has a molecular weight of 210.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 24973753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).