(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile

C12H14N2 — CID 20717137

IUPAC(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
SMILESCCN(C)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C12H14N2/c1-3-14(2)12-8-6-11(7-9-12)5-4-10-13/h4-9H,3H2,1-2H3/b5-4+
InChIKeyNOSVCHHPCGZITC-SNAWJCMRSA-N
MW186.26 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile

(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile (PubChem CID 20717137) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
PubChem CID20717137
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
SMILESCCN(C)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C12H14N2/c1-3-14(2)12-8-6-11(7-9-12)5-4-10-13/h4-9H,3H2,1-2H3/b5-4+
InChIKeyNOSVCHHPCGZITC-SNAWJCMRSA-N
XLogP2.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.68
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'}

Analyze (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 21439549
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563
3-(4-iodophenyl)prop-2-enenitrile
CID 67242782
[4-[(E)-2-cyanoethenyl]phenyl]-trimethylazanium
CID 122630790
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 159267878
N-ethyl-N,4-dimethylaniline
CID 3036494
N-ethyl-N-methyl-4-[2,3,4,5,6-pentakis[4-[ethyl(methyl)amino]phenyl]phenyl]aniline
CID 101400196
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
(E)-3-(6-methyl-3-pyridinyl)prop-2-enenitrile
CID 104823202
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile (CID 20717137) is (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile is CCN(C)c1ccc(/C=C/C#N)cc1.
What is the InChIKey of (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
The InChIKey is NOSVCHHPCGZITC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-14(2)12-8-6-11(7-9-12)5-4-10-13/h4-9H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
(E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile has a molecular weight of 186.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 20717137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).