3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine

C11H19NOS — CID 2224779

IUPAC3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCOCCCNCc1sccc1C
InChIInChI=1S/C11H19NOS/c1-3-13-7-4-6-12-9-11-10(2)5-8-14-11/h5,8,12H,3-4,6-7,9H2,1-2H3
InChIKeyVFNARCIGVMUBDR-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.57
Rot. Bonds7

About 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine

3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 2224779) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID2224779
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCOCCCNCc1sccc1C
InChIInChI=1S/C11H19NOS/c1-3-13-7-4-6-12-9-11-10(2)5-8-14-11/h5,8,12H,3-4,6-7,9H2,1-2H3
InChIKeyVFNARCIGVMUBDR-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.57
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 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine (CID 2224779) is 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine is CCOCCCNCc1sccc1C.
What is the InChIKey of 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is VFNARCIGVMUBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-13-7-4-6-12-9-11-10(2)5-8-14-11/h5,8,12H,3-4,6-7,9H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 213.35 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 2224779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).