(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile

C15H20N2 — CID 163353821

IUPAC(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20N2/c1-15(2,3)14-8-6-12(7-9-14)13(10-16)11-17(4)5/h6-9,11H,1-5H3/b13-11-
InChIKeyPEOKSLUUYLNUGX-QBFSEMIESA-N
MW228.34 g/mol
LogP3.41
Rot. Bonds2

About (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile

(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 163353821) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID163353821
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20N2/c1-15(2,3)14-8-6-12(7-9-14)13(10-16)11-17(4)5/h6-9,11H,1-5H3/b13-11-
InChIKeyPEOKSLUUYLNUGX-QBFSEMIESA-N
XLogP3.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
CID 82081213
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
(Z)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enal
CID 82115878
2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile
CID 72556205
(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile
CID 87070148
2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
CID 86638601
(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile
CID 169227331
(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile
CID 7219210
(Z)-3-(dimethylamino)-2-(2-fluorophenyl)prop-2-enenitrile
CID 71683830
(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile
CID 167069685
(Z)-1,2-bis(4-tert-butylphenyl)ethene-1,2-dithiolate
CID 102081798
(Z)-3-(dimethylamino)-2-(1H-pyrazol-5-yl)prop-2-enenitrile
CID 90112632

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile (CID 163353821) is (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile is CN(C)/C=C(/C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is PEOKSLUUYLNUGX-QBFSEMIESA-N. The full InChI is InChI=1S/C15H20N2/c1-15(2,3)14-8-6-12(7-9-14)13(10-16)11-17(4)5/h6-9,11H,1-5H3/b13-11-.
What are the key properties of (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile?
(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 228.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 163353821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).