[2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine

C17H17NO2S — CID 117172724

IUPAC[2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine
SMILESCOc1cccc(OCc2cc3c(CN)cccc3s2)c1
InChIInChI=1S/C17H17NO2S/c1-19-13-5-3-6-14(8-13)20-11-15-9-16-12(10-18)4-2-7-17(16)21-15/h2-9H,10-11,18H2,1H3
InChIKeyOAGRTAZSLSUTQJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.95
Rot. Bonds5

About [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine

[2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine (PubChem CID 117172724) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine
PubChem CID117172724
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name[2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine
SMILESCOc1cccc(OCc2cc3c(CN)cccc3s2)c1
InChIInChI=1S/C17H17NO2S/c1-19-13-5-3-6-14(8-13)20-11-15-9-16-12(10-18)4-2-7-17(16)21-15/h2-9H,10-11,18H2,1H3
InChIKeyOAGRTAZSLSUTQJ-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-methoxyphenoxy)methyl]-1-benzofuran-4-yl]methanamine
CID 117172174
[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 95461249
[3-[(3-methoxyphenoxy)methyl]-1-methylindol-7-yl]methanamine
CID 117181707
2-chloro-5-[(3-methoxyphenoxy)methyl]-1,3-thiazole
CID 79764226
[3-ethoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 60880025
[4-(methoxymethyl)-2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 82440577
[2-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 19627406
[3-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114137
1-[2-[(3-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine
CID 62453866
2-[(3-methoxyphenoxy)methyl]-5-methyl-1,3-thiazole
CID 117188251
[2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-yl]methanamine
CID 117183170
[2-(3-methoxyphenyl)-3-pyridinyl]methanamine
CID 82508828

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine?
The IUPAC name of [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine (CID 117172724) is [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine.
What is the SMILES notation for [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine?
The canonical SMILES for [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine is COc1cccc(OCc2cc3c(CN)cccc3s2)c1.
What is the InChIKey of [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine?
The InChIKey is OAGRTAZSLSUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-19-13-5-3-6-14(8-13)20-11-15-9-16-12(10-18)4-2-7-17(16)21-15/h2-9H,10-11,18H2,1H3.
What are the key properties of [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine?
[2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine has a molecular weight of 299.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenoxy)methyl]-1-benzothiophen-4-yl]methanamine is sourced from PubChem (CID 117172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).