1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine

C17H23NO3S — CID 54850202

IUPAC1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCCOCCOc1ccc(CNCc2cccs2)cc1OC
InChIInChI=1S/C17H23NO3S/c1-3-20-8-9-21-16-7-6-14(11-17(16)19-2)12-18-13-15-5-4-10-22-15/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3
InChIKeyOYYNPWRSYRNGII-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.46
Rot. Bonds10

About 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine

1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 54850202) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID54850202
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCCOCCOc1ccc(CNCc2cccs2)cc1OC
InChIInChI=1S/C17H23NO3S/c1-3-20-8-9-21-16-7-6-14(11-17(16)19-2)12-18-13-15-5-4-10-22-15/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3
InChIKeyOYYNPWRSYRNGII-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

1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290314
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
1-(3-methoxy-4-methylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 54883860
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
1-[2-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 54849867
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4716133
1-(4-fluoro-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 81284399
1-(3-fluoro-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 43242567
1-(3-bromo-4-propoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 29222692
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 2991415
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213460

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine (CID 54850202) is 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine is CCOCCOc1ccc(CNCc2cccs2)cc1OC.
What is the InChIKey of 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is OYYNPWRSYRNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-20-8-9-21-16-7-6-14(11-17(16)19-2)12-18-13-15-5-4-10-22-15/h4-7,10-11,18H,3,8-9,12-13H2,1-2H3.
What are the key properties of 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine 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 1-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 54850202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).