3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine

C8H19NOS — CID 87781597

IUPAC3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine
SMILESCOCCCN(C)C(C)SC
InChIInChI=1S/C8H19NOS/c1-8(11-4)9(2)6-5-7-10-3/h8H,5-7H2,1-4H3
InChIKeyKAFQXFZYUXYPNI-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.66
Rot. Bonds6

About 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine

3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine (PubChem CID 87781597) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine
PubChem CID87781597
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine
SMILESCOCCCN(C)C(C)SC
InChIInChI=1S/C8H19NOS/c1-8(11-4)9(2)6-5-7-10-3/h8H,5-7H2,1-4H3
InChIKeyKAFQXFZYUXYPNI-UHFFFAOYSA-N
XLogP1.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine?
The IUPAC name of 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine (CID 87781597) is 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine?
The canonical SMILES for 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine is COCCCN(C)C(C)SC.
What is the InChIKey of 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine?
The InChIKey is KAFQXFZYUXYPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-8(11-4)9(2)6-5-7-10-3/h8H,5-7H2,1-4H3.
What are the key properties of 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine?
3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine has a molecular weight of 177.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-N-(1-methylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 87781597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).