3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine

C16H23NOS2 — CID 43433721

IUPAC3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
SMILESCC(C)COCCCNCc1cc(-c2cccs2)cs1
InChIInChI=1S/C16H23NOS2/c1-13(2)11-18-7-4-6-17-10-15-9-14(12-20-15)16-5-3-8-19-16/h3,5,8-9,12-13,17H,4,6-7,10-11H2,1-2H3
InChIKeyYSJBVEGBNRGOMU-UHFFFAOYSA-N
MW309.50 g/mol
LogP4.63
Rot. Bonds9

About 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine

3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 43433721) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
PubChem CID43433721
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Name3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine
SMILESCC(C)COCCCNCc1cc(-c2cccs2)cs1
InChIInChI=1S/C16H23NOS2/c1-13(2)11-18-7-4-6-17-10-15-9-14(12-20-15)16-5-3-8-19-16/h3,5,8-9,12-13,17H,4,6-7,10-11H2,1-2H3
InChIKeyYSJBVEGBNRGOMU-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.63
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 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine (CID 43433721) is 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine is CC(C)COCCCNCc1cc(-c2cccs2)cs1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is YSJBVEGBNRGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2/c1-13(2)11-18-7-4-6-17-10-15-9-14(12-20-15)16-5-3-8-19-16/h3,5,8-9,12-13,17H,4,6-7,10-11H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine?
3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 309.50 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 43433721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).