N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine

C13H30NO3PS — CID 130474468

IUPACN,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine
SMILESCCCC(C)OP(=O)(OC(C)(C)C)SCCN(C)C
InChIInChI=1S/C13H30NO3PS/c1-8-9-12(2)16-18(15,17-13(3,4)5)19-11-10-14(6)7/h12H,8-11H2,1-7H3
InChIKeyZOSYGIAYZUWWKH-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.41
Rot. Bonds9

About N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine

N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine (PubChem CID 130474468) has the molecular formula C13H30NO3PS and a molecular weight of 311.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine
PubChem CID130474468
Molecular FormulaC13H30NO3PS
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC NameN,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine
SMILESCCCC(C)OP(=O)(OC(C)(C)C)SCCN(C)C
InChIInChI=1S/C13H30NO3PS/c1-8-9-12(2)16-18(15,17-13(3,4)5)19-11-10-14(6)7/h12H,8-11H2,1-7H3
InChIKeyZOSYGIAYZUWWKH-UHFFFAOYSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methoxy(propan-2-yloxy)phosphoryl]sulfanyl-N,N-dimethylethanamine
CID 134217980
2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232893
N,N-dimethyl-1-[(2-methylpropan-2-yl)oxy-propoxyphosphoryl]sulfanylmethanamine
CID 126559530
tert-butyl(pentan-2-yloxy)phosphinic acid
CID 71328132
2-[ethoxy(ethyl)phosphoryl]sulfanyl-N,N-dimethylethanamine
CID 523210
methyl pentan-2-yl hydrogen phosphate
CID 138486874
2-[amino(propan-2-yloxy)phosphoryl]oxypentane
CID 174170604
2-[2-(dimethylamino)ethylsulfanyl-methylphosphinothioyl]sulfanyl-N,N-dimethylethanamine
CID 546924
bis(2,3-dimethylhexan-2-yl) hydrogen phosphate
CID 175385413
5-propyloctan-2-yl dihydrogen phosphate
CID 87908969
4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile
CID 15938405
2-[di(pentan-2-yloxy)methoxy]pentane
CID 19428773

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine?
The IUPAC name of N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine (CID 130474468) is N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine?
The canonical SMILES for N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine is CCCC(C)OP(=O)(OC(C)(C)C)SCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine?
The InChIKey is ZOSYGIAYZUWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NO3PS/c1-8-9-12(2)16-18(15,17-13(3,4)5)19-11-10-14(6)7/h12H,8-11H2,1-7H3.
What are the key properties of N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine?
N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine has a molecular weight of 311.43 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethanamine is sourced from PubChem (CID 130474468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).