N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine

C16H21N3O2S — CID 22036458

IUPACN,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine
SMILESCN(C)CCSc1nccnc1OCCOc1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-19(2)10-13-22-16-15(17-8-9-18-16)21-12-11-20-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyNDAYKVRYVZPNAN-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.59
Rot. Bonds9

About N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine

N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine (PubChem CID 22036458) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine
PubChem CID22036458
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine
SMILESCN(C)CCSc1nccnc1OCCOc1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-19(2)10-13-22-16-15(17-8-9-18-16)21-12-11-20-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3
InChIKeyNDAYKVRYVZPNAN-UHFFFAOYSA-N
XLogP2.59
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine?
The IUPAC name of N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine (CID 22036458) is N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine is CN(C)CCSc1nccnc1OCCOc1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine?
The InChIKey is NDAYKVRYVZPNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-19(2)10-13-22-16-15(17-8-9-18-16)21-12-11-20-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine?
N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine has a molecular weight of 319.43 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(2-phenoxyethoxy)pyrazin-2-yl]sulfanylethanamine is sourced from PubChem (CID 22036458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).