N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine

C17H23NO2S — CID 60882782

IUPACN-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2ccsc2)c(OCC)c1
InChIInChI=1S/C17H23NO2S/c1-3-8-18-11-14-5-6-16(17(10-14)19-4-2)20-12-15-7-9-21-13-15/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3
InChIKeyMQLFIFOFKXZJFO-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.23
Rot. Bonds9

About N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 60882782) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID60882782
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2ccsc2)c(OCC)c1
InChIInChI=1S/C17H23NO2S/c1-3-8-18-11-14-5-6-16(17(10-14)19-4-2)20-12-15-7-9-21-13-15/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3
InChIKeyMQLFIFOFKXZJFO-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.23
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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Related Compounds

N-[[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63046724
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[3-ethoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 115978862
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 60882028
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine
CID 65457532
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine (CID 60882782) is N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2ccsc2)c(OCC)c1.
What is the InChIKey of N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is MQLFIFOFKXZJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-8-18-11-14-5-6-16(17(10-14)19-4-2)20-12-15-7-9-21-13-15/h5-7,9-10,13,18H,3-4,8,11-12H2,1-2H3.
What are the key properties of N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-ethoxy-4-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 305.44 g/mol, XLogP of 4.23, 9 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-3-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 60882782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).