2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile

C22H21N2OP — CID 135071298

IUPAC2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C(C)(C#N)NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21N2OP/c1-18-13-15-19(16-14-18)22(2,17-23)24-26(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16H,1-2H3,(H,24,25)
InChIKeyRPAZFTVTONSQMZ-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.25
Rot. Bonds5

About 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile

2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile (PubChem CID 135071298) has the molecular formula C22H21N2OP and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
PubChem CID135071298
Molecular FormulaC22H21N2OP
Molecular Weight360.40 g/mol
Exact Mass360.14
IUPAC Name2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C(C)(C#N)NP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21N2OP/c1-18-13-15-19(16-14-18)22(2,17-23)24-26(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16H,1-2H3,(H,24,25)
InChIKeyRPAZFTVTONSQMZ-UHFFFAOYSA-N
XLogP4.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile 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

(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
CID 102391094
2-(diphenylphosphorylamino)-2-naphthalen-2-ylpropanenitrile
CID 135070541
(1R)-N-diphenylphosphoryl-1-isocyano-1-(4-methylphenyl)ethanamine
CID 134998544
N-[1-cyano-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 62707555
(1R)-N-diphenylphosphoryl-1-isocyano-1-phenylethanamine
CID 134998534
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
N-(1-cyano-1-phenylethyl)formamide
CID 174786305
N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270
2-(diphenylphosphorylamino)-1,1-bis(4-methylphenyl)-3-phenylpropan-1-ol
CID 23420726
2-(benzhydrylamino)-2-phenylpropanenitrile
CID 101454893
benzenethiol;1-tert-butyl-4-methylbenzene
CID 158168635
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831

Frequently Asked Questions

What is the IUPAC name of 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile?
The IUPAC name of 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile (CID 135071298) is 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile?
The canonical SMILES for 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile is Cc1ccc(C(C)(C#N)NP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile?
The InChIKey is RPAZFTVTONSQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2OP/c1-18-13-15-19(16-14-18)22(2,17-23)24-26(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16H,1-2H3,(H,24,25).
What are the key properties of 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile?
2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile has a molecular weight of 360.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 135071298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).