4-[but-2-enyl(methyl)amino]benzonitrile

C12H14N2 — CID 76979859

IUPAC4-[but-2-enyl(methyl)amino]benzonitrile
SMILESCC=CCN(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2/c1-3-4-9-14(2)12-7-5-11(10-13)6-8-12/h3-8H,9H2,1-2H3
InChIKeyKLBVNKAUFTZDEH-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.57
Rot. Bonds3

About 4-[but-2-enyl(methyl)amino]benzonitrile

4-[but-2-enyl(methyl)amino]benzonitrile (PubChem CID 76979859) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 4-[but-2-enyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[but-2-enyl(methyl)amino]benzonitrile
PubChem CID76979859
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name4-[but-2-enyl(methyl)amino]benzonitrile
SMILESCC=CCN(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2/c1-3-4-9-14(2)12-7-5-11(10-13)6-8-12/h3-8H,9H2,1-2H3
InChIKeyKLBVNKAUFTZDEH-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
CID 80549808
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[methyl(pentyl)amino]benzonitrile
CID 43295094
4-[(Z)-pent-3-enyl]benzonitrile
CID 83927480
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
CID 103070435
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
4-[(E)-1-(dimethylamino)prop-1-enyl]benzonitrile
CID 134569639
4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
CID 63666709

Frequently Asked Questions

What is the IUPAC name of 4-[but-2-enyl(methyl)amino]benzonitrile?
The IUPAC name of 4-[but-2-enyl(methyl)amino]benzonitrile (CID 76979859) is 4-[but-2-enyl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-[but-2-enyl(methyl)amino]benzonitrile?
The canonical SMILES for 4-[but-2-enyl(methyl)amino]benzonitrile is CC=CCN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[but-2-enyl(methyl)amino]benzonitrile?
The InChIKey is KLBVNKAUFTZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-4-9-14(2)12-7-5-11(10-13)6-8-12/h3-8H,9H2,1-2H3.
What are the key properties of 4-[but-2-enyl(methyl)amino]benzonitrile?
4-[but-2-enyl(methyl)amino]benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-2-enyl(methyl)amino]benzonitrile is sourced from PubChem (CID 76979859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).