N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine

C16H21NO2S — CID 4715979

IUPACN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2cccs2)c(OCC)c1
InChIInChI=1S/C16H21NO2S/c1-3-17-11-13-7-8-15(16(10-13)18-4-2)19-12-14-6-5-9-20-14/h5-10,17H,3-4,11-12H2,1-2H3
InChIKeyNQKVBANGTFUXBO-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.84
Rot. Bonds8

About N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 4715979) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID4715979
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2cccs2)c(OCC)c1
InChIInChI=1S/C16H21NO2S/c1-3-17-11-13-7-8-15(16(10-13)18-4-2)19-12-14-6-5-9-20-14/h5-10,17H,3-4,11-12H2,1-2H3
InChIKeyNQKVBANGTFUXBO-UHFFFAOYSA-N
XLogP3.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine (CID 4715979) is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine is CCNCc1ccc(OCc2cccs2)c(OCC)c1.
What is the InChIKey of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is NQKVBANGTFUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-17-11-13-7-8-15(16(10-13)18-4-2)19-12-14-6-5-9-20-14/h5-10,17H,3-4,11-12H2,1-2H3.
What are the key properties of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 291.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 4715979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).