[5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine

C15H27NOS — CID 80728950

IUPAC[5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine
SMILESCCCCCCCCOCc1cc(CN)sc1C
InChIInChI=1S/C15H27NOS/c1-3-4-5-6-7-8-9-17-12-14-10-15(11-16)18-13(14)2/h10H,3-9,11-12,16H2,1-2H3
InChIKeyQJAKOLCQVUHZSQ-UHFFFAOYSA-N
MW269.45 g/mol
LogP4.39
Rot. Bonds10

About [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine

[5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine (PubChem CID 80728950) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine
PubChem CID80728950
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name[5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine
SMILESCCCCCCCCOCc1cc(CN)sc1C
InChIInChI=1S/C15H27NOS/c1-3-4-5-6-7-8-9-17-12-14-10-15(11-16)18-13(14)2/h10H,3-9,11-12,16H2,1-2H3
InChIKeyQJAKOLCQVUHZSQ-UHFFFAOYSA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine?
The IUPAC name of [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine (CID 80728950) is [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine.
What is the SMILES notation for [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine?
The canonical SMILES for [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine is CCCCCCCCOCc1cc(CN)sc1C.
What is the InChIKey of [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine?
The InChIKey is QJAKOLCQVUHZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-3-4-5-6-7-8-9-17-12-14-10-15(11-16)18-13(14)2/h10H,3-9,11-12,16H2,1-2H3.
What are the key properties of [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine?
[5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine has a molecular weight of 269.45 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(octoxymethyl)thiophen-2-yl]methanamine is sourced from PubChem (CID 80728950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).