3-methoxy-4-(2-propoxyethylsulfanyl)aniline

C12H19NO2S — CID 106453405

IUPAC3-methoxy-4-(2-propoxyethylsulfanyl)aniline
SMILESCCCOCCSc1ccc(N)cc1OC
InChIInChI=1S/C12H19NO2S/c1-3-6-15-7-8-16-12-5-4-10(13)9-11(12)14-2/h4-5,9H,3,6-8,13H2,1-2H3
InChIKeyOBFOPJFWFGKEEU-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.80
Rot. Bonds7

About 3-methoxy-4-(2-propoxyethylsulfanyl)aniline

3-methoxy-4-(2-propoxyethylsulfanyl)aniline (PubChem CID 106453405) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-methoxy-4-(2-propoxyethylsulfanyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(2-propoxyethylsulfanyl)aniline
PubChem CID106453405
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-methoxy-4-(2-propoxyethylsulfanyl)aniline
SMILESCCCOCCSc1ccc(N)cc1OC
InChIInChI=1S/C12H19NO2S/c1-3-6-15-7-8-16-12-5-4-10(13)9-11(12)14-2/h4-5,9H,3,6-8,13H2,1-2H3
InChIKeyOBFOPJFWFGKEEU-UHFFFAOYSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-propoxyethylsulfanyl)aniline?
The IUPAC name of 3-methoxy-4-(2-propoxyethylsulfanyl)aniline (CID 106453405) is 3-methoxy-4-(2-propoxyethylsulfanyl)aniline.
What is the SMILES notation for 3-methoxy-4-(2-propoxyethylsulfanyl)aniline?
The canonical SMILES for 3-methoxy-4-(2-propoxyethylsulfanyl)aniline is CCCOCCSc1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-(2-propoxyethylsulfanyl)aniline?
The InChIKey is OBFOPJFWFGKEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-6-15-7-8-16-12-5-4-10(13)9-11(12)14-2/h4-5,9H,3,6-8,13H2,1-2H3.
What are the key properties of 3-methoxy-4-(2-propoxyethylsulfanyl)aniline?
3-methoxy-4-(2-propoxyethylsulfanyl)aniline has a molecular weight of 241.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-propoxyethylsulfanyl)aniline is sourced from PubChem (CID 106453405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).