4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile

C16H20N2O — CID 113372800

IUPAC4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
SMILESC=CCN(c1cc(C#N)ccc1C(C)=O)C(C)(C)C
InChIInChI=1S/C16H20N2O/c1-6-9-18(16(3,4)5)15-10-13(11-17)7-8-14(15)12(2)19/h6-8,10H,1,9H2,2-5H3
InChIKeyMLGQBYZOGVJICS-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.55
Rot. Bonds4

About 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile

4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile (PubChem CID 113372800) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
PubChem CID113372800
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
SMILESC=CCN(c1cc(C#N)ccc1C(C)=O)C(C)(C)C
InChIInChI=1S/C16H20N2O/c1-6-9-18(16(3,4)5)15-10-13(11-17)7-8-14(15)12(2)19/h6-8,10H,1,9H2,2-5H3
InChIKeyMLGQBYZOGVJICS-UHFFFAOYSA-N
XLogP3.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile 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

4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
CID 133457850
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
CID 113372790
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile (CID 113372800) is 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile is C=CCN(c1cc(C#N)ccc1C(C)=O)C(C)(C)C.
What is the InChIKey of 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile?
The InChIKey is MLGQBYZOGVJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-6-9-18(16(3,4)5)15-10-13(11-17)7-8-14(15)12(2)19/h6-8,10H,1,9H2,2-5H3.
What are the key properties of 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile?
4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile is sourced from PubChem (CID 113372800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).