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

C16H21NO2S — CID 65246248

IUPAC2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)NCc2cc(C)c(C)s2)c(O)c1
InChIInChI=1S/C16H21NO2S/c1-10-7-14(20-12(10)3)9-17-11(2)15-6-5-13(19-4)8-16(15)18/h5-8,11,17-18H,9H2,1-4H3
InChIKeyVYESDXRRCHPRJM-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.93
Rot. Bonds5

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

2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol (PubChem CID 65246248) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol
PubChem CID65246248
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)NCc2cc(C)c(C)s2)c(O)c1
InChIInChI=1S/C16H21NO2S/c1-10-7-14(20-12(10)3)9-17-11(2)15-6-5-13(19-4)8-16(15)18/h5-8,11,17-18H,9H2,1-4H3
InChIKeyVYESDXRRCHPRJM-UHFFFAOYSA-N
XLogP3.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.93
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

5-methoxy-2-[1-[(4-methoxyphenyl)methylamino]ethyl]phenol
CID 43201039
4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-3-fluorophenol
CID 107715200
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 65246138
4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]phenol
CID 65246414
5-methoxy-2-[1-[(5-methyl-1,3-oxazol-2-yl)methylamino]ethyl]phenol
CID 106370137
2-[1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-methoxyphenol
CID 104583670
2-[1-[(2-ethylphenyl)methylamino]ethyl]-5-methoxyphenol
CID 64682826
5-methoxy-2-[1-(oxan-4-ylmethylamino)ethyl]phenol
CID 63727270
2-[1-[2-(5-bromothiophen-2-yl)ethylamino]ethyl]-5-methoxyphenol
CID 104581933
5-methoxy-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol
CID 61015857
4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol
CID 55029885
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol (CID 65246248) is 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol is COc1ccc(C(C)NCc2cc(C)c(C)s2)c(O)c1.
What is the InChIKey of 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol?
The InChIKey is VYESDXRRCHPRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-10-7-14(20-12(10)3)9-17-11(2)15-6-5-13(19-4)8-16(15)18/h5-8,11,17-18H,9H2,1-4H3.
What are the key properties of 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol?
2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol has a molecular weight of 291.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol is sourced from PubChem (CID 65246248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).