1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol

C17H17NO2S — CID 107469527

IUPAC1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol
SMILESCOc1cccc(C(O)Cc2csc3ccccc23)c1N
InChIInChI=1S/C17H17NO2S/c1-20-15-7-4-6-13(17(15)18)14(19)9-11-10-21-16-8-3-2-5-12(11)16/h2-8,10,14,19H,9,18H2,1H3
InChIKeyHHKGMYJOOCIARG-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol

1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol (PubChem CID 107469527) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol
PubChem CID107469527
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol
SMILESCOc1cccc(C(O)Cc2csc3ccccc23)c1N
InChIInChI=1S/C17H17NO2S/c1-20-15-7-4-6-13(17(15)18)14(19)9-11-10-21-16-8-3-2-5-12(11)16/h2-8,10,14,19H,9,18H2,1H3
InChIKeyHHKGMYJOOCIARG-UHFFFAOYSA-N
XLogP3.77
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-3-yl)-1-(2-ethylphenyl)ethanol
CID 65150146
2-(1-benzothiophen-3-yl)-1-(2-bromophenyl)ethanol
CID 63736722
2-(1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64713790
3-(1-benzothiophen-3-yl)-2-N-(2-methoxyphenyl)-2-N-methylpropane-1,2-diamine
CID 67633403
1-(2-amino-3-methoxyphenyl)-2-(4-chlorophenyl)ethanol
CID 107469515
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
1-(2-amino-3-methoxyphenyl)-2-(2-chloro-4-fluorophenyl)ethanol
CID 107469320
1-(1-benzothiophen-3-yl)-3-methoxypropan-2-ol
CID 63739171
1-(2-amino-3-methoxyphenyl)propane-1,3-diol
CID 105450647
1-(2-amino-3-methoxyphenyl)butan-1-ol
CID 105449196
2-(1-benzothiophen-3-yl)-1-(4-methylphenyl)ethanol
CID 63736721
2-(1-benzothiophen-3-yl)-1-(4-chloro-2-methoxyphenyl)ethanamine
CID 115824040

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol?
The IUPAC name of 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol (CID 107469527) is 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol is COc1cccc(C(O)Cc2csc3ccccc23)c1N.
What is the InChIKey of 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol?
The InChIKey is HHKGMYJOOCIARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-15-7-4-6-13(17(15)18)14(19)9-11-10-21-16-8-3-2-5-12(11)16/h2-8,10,14,19H,9,18H2,1H3.
What are the key properties of 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol?
1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol has a molecular weight of 299.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methoxyphenyl)-2-(1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 107469527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).