N-(2-diphenylphosphorylethynyl)-N-ethylaniline

C22H20NOP — CID 134876115

IUPACN-(2-diphenylphosphorylethynyl)-N-ethylaniline
SMILESCCN(C#CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20NOP/c1-2-23(20-12-6-3-7-13-20)18-19-25(24,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2H2,1H3
InChIKeyCBQXTFGOLIMVOC-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.45
Rot. Bonds4

About N-(2-diphenylphosphorylethynyl)-N-ethylaniline

N-(2-diphenylphosphorylethynyl)-N-ethylaniline (PubChem CID 134876115) has the molecular formula C22H20NOP and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(2-diphenylphosphorylethynyl)-N-ethylaniline.

Molecular Properties

Compound NameN-(2-diphenylphosphorylethynyl)-N-ethylaniline
PubChem CID134876115
Molecular FormulaC22H20NOP
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC NameN-(2-diphenylphosphorylethynyl)-N-ethylaniline
SMILESCCN(C#CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20NOP/c1-2-23(20-12-6-3-7-13-20)18-19-25(24,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2H2,1H3
InChIKeyCBQXTFGOLIMVOC-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Triphenylamine
CID 11775
Octyldiphenylamine
CID 66575
4-(Dimethylamino)phenyldiphenylphosphine
CID 3333592
1,4-Benzenediamine, N1,N1-bis[4-(diethylamino)phenyl]-N4,N4-diethyl-
CID 170520
Tris(4-dimethylaminophenyl)phosphine oxide
CID 427979
Bis(4-dimethylaminophenyl)phosphine oxide
CID 6340345
N-diphenylphosphoryl-N-phenylaniline
CID 1746325
(N-Methyl-N-phenylamino)triphenylphosphonium Iodide
CID 2828347
N,N-Dihexylaniline
CID 138236
4-diphenylphosphoryl-N,N-dimethylaniline
CID 4411547
N-((Diphenylphosphinyl)methyl)-N-methylaniline
CID 4463551
4-diphenylphosphoryl-N-ethylaniline
CID 4077737

Frequently Asked Questions

What is the IUPAC name of N-(2-diphenylphosphorylethynyl)-N-ethylaniline?
The IUPAC name of N-(2-diphenylphosphorylethynyl)-N-ethylaniline (CID 134876115) is N-(2-diphenylphosphorylethynyl)-N-ethylaniline.
What is the SMILES notation for N-(2-diphenylphosphorylethynyl)-N-ethylaniline?
The canonical SMILES for N-(2-diphenylphosphorylethynyl)-N-ethylaniline is CCN(C#CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-diphenylphosphorylethynyl)-N-ethylaniline?
The InChIKey is CBQXTFGOLIMVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NOP/c1-2-23(20-12-6-3-7-13-20)18-19-25(24,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2H2,1H3.
What are the key properties of N-(2-diphenylphosphorylethynyl)-N-ethylaniline?
N-(2-diphenylphosphorylethynyl)-N-ethylaniline has a molecular weight of 345.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diphenylphosphorylethynyl)-N-ethylaniline is sourced from PubChem (CID 134876115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).