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

C17H23NO3S — CID 4723249

IUPACN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCCOc1cc(CNCCOC)ccc1OCc1cccs1
InChIInChI=1S/C17H23NO3S/c1-3-20-17-11-14(12-18-8-9-19-2)6-7-16(17)21-13-15-5-4-10-22-15/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3
InChIKeyXLMWMYAROTZHGI-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.46
Rot. Bonds10

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

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 4723249) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID4723249
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC NameN-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCCOc1cc(CNCCOC)ccc1OCc1cccs1
InChIInChI=1S/C17H23NO3S/c1-3-20-17-11-14(12-18-8-9-19-2)6-7-16(17)21-13-15-5-4-10-22-15/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3
InChIKeyXLMWMYAROTZHGI-UHFFFAOYSA-N
XLogP3.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methoxyethanamine;hydrochloride
CID 17055029
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 28535748
1-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716154
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17331729
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-phenylethanamine
CID 4722179
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
N-(1H-benzimidazol-2-ylmethyl)-1-[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
CID 9113063

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 4723249) is N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is CCOc1cc(CNCCOC)ccc1OCc1cccs1.
What is the InChIKey of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is XLMWMYAROTZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-20-17-11-14(12-18-8-9-19-2)6-7-16(17)21-13-15-5-4-10-22-15/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3.
What are the key properties of N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 321.44 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 4723249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).