4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile

C15H20N2O2 — CID 133465855

IUPAC4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCCOC(C)C
InChIInChI=1S/C15H20N2O2/c1-11(2)19-8-4-7-17-15-9-13(10-16)5-6-14(15)12(3)18/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyMKPKFCOIUYIYIO-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.99
Rot. Bonds7

About 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile

4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile (PubChem CID 133465855) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
PubChem CID133465855
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCCOC(C)C
InChIInChI=1S/C15H20N2O2/c1-11(2)19-8-4-7-17-15-9-13(10-16)5-6-14(15)12(3)18/h5-6,9,11,17H,4,7-8H2,1-3H3
InChIKeyMKPKFCOIUYIYIO-UHFFFAOYSA-N
XLogP2.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-acetyl-3-(3-propan-2-yloxypropylamino)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-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide
CID 127266746
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
CID 133457407
4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
4-amino-N-methyl-2-(4-propan-2-yloxybutylamino)benzamide
CID 106006969

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile?
The IUPAC name of 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile (CID 133465855) is 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile?
The canonical SMILES for 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile is CC(=O)c1ccc(C#N)cc1NCCCOC(C)C.
What is the InChIKey of 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile?
The InChIKey is MKPKFCOIUYIYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(2)19-8-4-7-17-15-9-13(10-16)5-6-14(15)12(3)18/h5-6,9,11,17H,4,7-8H2,1-3H3.
What are the key properties of 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile?
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile is sourced from PubChem (CID 133465855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).