2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine

C13H30NOPS — CID 118584887

IUPAC2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine
SMILESCCCCP(=O)(CCCC)CCNCCSC
InChIInChI=1S/C13H30NOPS/c1-4-6-10-16(15,11-7-5-2)12-8-14-9-13-17-3/h14H,4-13H2,1-3H3
InChIKeyALLIUBKGOITECL-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.90
Rot. Bonds12

About 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine

2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 118584887) has the molecular formula C13H30NOPS and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine
PubChem CID118584887
Molecular FormulaC13H30NOPS
Molecular Weight279.43 g/mol
Exact Mass279.18
IUPAC Name2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine
SMILESCCCCP(=O)(CCCC)CCNCCSC
InChIInChI=1S/C13H30NOPS/c1-4-6-10-16(15,11-7-5-2)12-8-14-9-13-17-3/h14H,4-13H2,1-3H3
InChIKeyALLIUBKGOITECL-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172720905
CID 172720905
N-(2-methylsulfanylethyl)decan-1-amine
CID 60669485
ethane;N-(2-methylsulfanylethyl)propan-1-amine
CID 144962889
sodium;boranuide;1-dibutylphosphorylbutane
CID 174755503
dibutylphosphorylmethanol
CID 5219006
4-(2-methylsulfanylethylamino)butan-1-ol
CID 63964871
N-(4-methylsulfanylbutyl)decan-1-amine
CID 113487512
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
2-methylsulfanyl-N-(2-propylsulfonylethyl)ethanamine
CID 106723762
N-octylheptadecan-1-amine;phosphoric acid
CID 174994619
tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
CID 173413745

Frequently Asked Questions

What is the IUPAC name of 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine (CID 118584887) is 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine is CCCCP(=O)(CCCC)CCNCCSC.
What is the InChIKey of 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is ALLIUBKGOITECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NOPS/c1-4-6-10-16(15,11-7-5-2)12-8-14-9-13-17-3/h14H,4-13H2,1-3H3.
What are the key properties of 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine?
2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 279.43 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutylphosphoryl-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 118584887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).