2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile

C14H19N2O3P — CID 54288738

IUPAC2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile
SMILESCCOP(=O)(OCC)C(C#N)/C=N/c1ccc(C)cc1
InChIInChI=1S/C14H19N2O3P/c1-4-18-20(17,19-5-2)14(10-15)11-16-13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3/b16-11+
InChIKeyRVZXTOXVGWRWHG-LFIBNONCSA-N
MW294.29 g/mol
LogP3.86
Rot. Bonds7

About 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile

2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile (PubChem CID 54288738) has the molecular formula C14H19N2O3P and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile
PubChem CID54288738
Molecular FormulaC14H19N2O3P
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile
SMILESCCOP(=O)(OCC)C(C#N)/C=N/c1ccc(C)cc1
InChIInChI=1S/C14H19N2O3P/c1-4-18-20(17,19-5-2)14(10-15)11-16-13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3/b16-11+
InChIKeyRVZXTOXVGWRWHG-LFIBNONCSA-N
XLogP3.86
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile 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

N-[(E)-2-diethoxyphosphorylpropylideneamino]-4-methylbenzenesulfonamide
CID 11760221
1,1-bis(diethoxyphosphoryl)-N-[(4-methylphenyl)methyl]methanamine
CID 5325126
2-diethoxyphosphorylbutanenitrile
CID 13179404
1-[ethoxy-(4-methylphenyl)phosphoryl]-4-methylbenzene
CID 15616106
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
diethyl 2-[(4-iodophenyl)iminomethyl]propanedioate
CID 91495713
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
CID 101084250
diethoxyphosphoryl-(4-methylphenyl)azanium
CID 143511505
(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine
CID 24976772
ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate
CID 139267234

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile?
The IUPAC name of 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile (CID 54288738) is 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile.
What is the SMILES notation for 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile?
The canonical SMILES for 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile is CCOP(=O)(OCC)C(C#N)/C=N/c1ccc(C)cc1.
What is the InChIKey of 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile?
The InChIKey is RVZXTOXVGWRWHG-LFIBNONCSA-N. The full InChI is InChI=1S/C14H19N2O3P/c1-4-18-20(17,19-5-2)14(10-15)11-16-13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3/b16-11+.
What are the key properties of 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile?
2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile has a molecular weight of 294.29 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-(4-methylphenyl)iminopropanenitrile is sourced from PubChem (CID 54288738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).