N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine

C21H28NOPS — CID 102455971

IUPACN-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine
SMILESC=COCCN(C)P(=S)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H28NOPS/c1-3-23-17-16-22(2)24(25,18-14-20-10-6-4-7-11-20)19-15-21-12-8-5-9-13-21/h3-13H,1,14-19H2,2H3
InChIKeyAHIIZOZTRYEPNG-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.96
Rot. Bonds11

About N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine

N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine (PubChem CID 102455971) has the molecular formula C21H28NOPS and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine
PubChem CID102455971
Molecular FormulaC21H28NOPS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC NameN-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine
SMILESC=COCCN(C)P(=S)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H28NOPS/c1-3-23-17-16-22(2)24(25,18-14-20-10-6-4-7-11-20)19-15-21-12-8-5-9-13-21/h3-13H,1,14-19H2,2H3
InChIKeyAHIIZOZTRYEPNG-UHFFFAOYSA-N
XLogP4.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[bis(2-phenylethyl)phosphinoselenoyl]-2-ethenoxyethanamine
CID 102455976
N-(2-ethenoxyethyl)-N-methylbenzamide
CID 154204168
dimethyl-(2-phenylethoxy)-sulfanylidene-λ5-phosphane
CID 58637364
ethane;ethenoxymethylbenzene
CID 144676673
N,N-bis(2-methoxyethyl)-2-phenylethanamine
CID 16753331
ethenoxymethylbenzene
CID 11116115
N-benzyl-N-(2-ethenoxyethyl)-3-phenylbut-3-en-1-amine
CID 89321168
2-methoxyethylbenzene
CID 19089
tert-butyl-(2-methoxyethyl)-methylidene-(2-phenylethyl)-λ5-phosphane
CID 142271188
benzyl 2-ethenoxyethyl carbonate
CID 19813780
1-(2-ethenoxyethyl)-4-[4-(2-ethenoxyethyl)phenyl]benzene
CID 22082114
bis(2-phenylethyl)phosphinothioylselanyl-bis(2-phenylethyl)-sulfanylidene-λ5-phosphane
CID 102190116

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine?
The IUPAC name of N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine (CID 102455971) is N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine.
What is the SMILES notation for N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine?
The canonical SMILES for N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine is C=COCCN(C)P(=S)(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine?
The InChIKey is AHIIZOZTRYEPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NOPS/c1-3-23-17-16-22(2)24(25,18-14-20-10-6-4-7-11-20)19-15-21-12-8-5-9-13-21/h3-13H,1,14-19H2,2H3.
What are the key properties of N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine?
N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine has a molecular weight of 373.50 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-phenylethyl)phosphinothioyl]-2-ethenoxy-N-methylethanamine is sourced from PubChem (CID 102455971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).