[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine

C11H19NO2S — CID 80729691

IUPAC[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine
SMILESCOCCCOCc1cc(CN)sc1C
InChIInChI=1S/C11H19NO2S/c1-9-10(6-11(7-12)15-9)8-14-5-3-4-13-2/h6H,3-5,7-8,12H2,1-2H3
InChIKeyOAPXWNRJSJJZFQ-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.07
Rot. Bonds7

About [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine

[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine (PubChem CID 80729691) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine
PubChem CID80729691
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine
SMILESCOCCCOCc1cc(CN)sc1C
InChIInChI=1S/C11H19NO2S/c1-9-10(6-11(7-12)15-9)8-14-5-3-4-13-2/h6H,3-5,7-8,12H2,1-2H3
InChIKeyOAPXWNRJSJJZFQ-UHFFFAOYSA-N
XLogP2.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine?
The IUPAC name of [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine (CID 80729691) is [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine.
What is the SMILES notation for [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine?
The canonical SMILES for [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine is COCCCOCc1cc(CN)sc1C.
What is the InChIKey of [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine?
The InChIKey is OAPXWNRJSJJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-9-10(6-11(7-12)15-9)8-14-5-3-4-13-2/h6H,3-5,7-8,12H2,1-2H3.
What are the key properties of [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine?
[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine has a molecular weight of 229.34 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methanamine is sourced from PubChem (CID 80729691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).