[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine

C16H22N2OS — CID 62458958

IUPAC[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1COCCN1CCCC1
InChIInChI=1S/C16H22N2OS/c17-11-16-14(13-5-1-2-6-15(13)20-16)12-19-10-9-18-7-3-4-8-18/h1-2,5-6H,3-4,7-12,17H2
InChIKeyYTSBJPQRKOLQMI-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.97
Rot. Bonds6

About [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine

[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 62458958) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID62458958
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1COCCN1CCCC1
InChIInChI=1S/C16H22N2OS/c17-11-16-14(13-5-1-2-6-15(13)20-16)12-19-10-9-18-7-3-4-8-18/h1-2,5-6H,3-4,7-12,17H2
InChIKeyYTSBJPQRKOLQMI-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(piperidin-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 62425059
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-(oxan-4-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62485117
[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
CID 116793579
[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62974110
[3-[(4-cyclopropylpiperazin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62412418
1-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 62434463
2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10528448
2-(2-pyrrolidin-1-ylethoxymethyl)pyridine
CID 163407284
1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine
CID 46785337
[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 66274453

Frequently Asked Questions

What is the IUPAC name of [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine (CID 62458958) is [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine is NCc1sc2ccccc2c1COCCN1CCCC1.
What is the InChIKey of [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is YTSBJPQRKOLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-11-16-14(13-5-1-2-6-15(13)20-16)12-19-10-9-18-7-3-4-8-18/h1-2,5-6H,3-4,7-12,17H2.
What are the key properties of [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine?
[3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 290.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-pyrrolidin-1-ylethoxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62458958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).