[3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine

C16H21NO2S — CID 62485117

IUPAC[3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1COCC1CCOCC1
InChIInChI=1S/C16H21NO2S/c17-9-16-14(13-3-1-2-4-15(13)20-16)11-19-10-12-5-7-18-8-6-12/h1-4,12H,5-11,17H2
InChIKeyQZWAQOJQIPDVFS-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.30
Rot. Bonds5

About [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine

[3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 62485117) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID62485117
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name[3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1COCC1CCOCC1
InChIInChI=1S/C16H21NO2S/c17-9-16-14(13-3-1-2-4-15(13)20-16)11-19-10-12-5-7-18-8-6-12/h1-4,12H,5-11,17H2
InChIKeyQZWAQOJQIPDVFS-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(oxan-4-ylmethoxymethyl)phenyl]methanamine
CID 62382964
[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62458958
2-[[2-(aminomethyl)-1-benzothiophen-3-yl]methoxy]-N,N-diethylethanamine
CID 62459329
[3-(1,4-oxazepan-4-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 55141926
3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 66323152
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
CID 82753721
[5-(oxolan-3-ylmethoxymethyl)thiophen-2-yl]methanamine
CID 107558808
[2-(oxan-4-ylmethoxy)naphthalen-1-yl]methanamine
CID 62386750
4-(phenylmethoxymethyl)oxepane
CID 151980287
[3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62451931
[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
CID 116793579

Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine (CID 62485117) is [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine is NCc1sc2ccccc2c1COCC1CCOCC1.
What is the InChIKey of [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is QZWAQOJQIPDVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c17-9-16-14(13-3-1-2-4-15(13)20-16)11-19-10-12-5-7-18-8-6-12/h1-4,12H,5-11,17H2.
What are the key properties of [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine?
[3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 291.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62485117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).