2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol

C17H23NO2S — CID 43737447

IUPAC2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C17H23NO2S/c1-10-8-15(13(4)21-10)11(2)18-12(3)16-9-14(20-5)6-7-17(16)19/h6-9,11-12,18-19H,1-5H3
InChIKeyQJSOQUNJLMPZQO-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.49
Rot. Bonds5

About 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol

2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol (PubChem CID 43737447) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol
PubChem CID43737447
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C17H23NO2S/c1-10-8-15(13(4)21-10)11(2)18-12(3)16-9-14(20-5)6-7-17(16)19/h6-9,11-12,18-19H,1-5H3
InChIKeyQJSOQUNJLMPZQO-UHFFFAOYSA-N
XLogP4.49
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388
2-[1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl]-4-methoxyphenol
CID 61193431
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-methylaniline
CID 62867709
2-[1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81351233
2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]propanamide
CID 43545388
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
CID 104980961
2-[1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81368438
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-2-amine
CID 43200633
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methoxyphenol
CID 43743593
4-methoxy-2-[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethyl]phenol
CID 43703184
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol (CID 43737447) is 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol is COc1ccc(O)c(C(C)NC(C)c2cc(C)sc2C)c1.
What is the InChIKey of 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol?
The InChIKey is QJSOQUNJLMPZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-10-8-15(13(4)21-10)11(2)18-12(3)16-9-14(20-5)6-7-17(16)19/h6-9,11-12,18-19H,1-5H3.
What are the key properties of 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol?
2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol has a molecular weight of 305.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol is sourced from PubChem (CID 43737447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).