N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine

C17H25NOS — CID 62450074

IUPACN-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCCCCOCc1c(CNCC)sc2ccccc12
InChIInChI=1S/C17H25NOS/c1-3-5-8-11-19-13-15-14-9-6-7-10-16(14)20-17(15)12-18-4-2/h6-7,9-10,18H,3-5,8,11-13H2,1-2H3
InChIKeyIJELRIDFPDTDKN-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.72
Rot. Bonds9

About N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine

N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62450074) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62450074
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCCCCOCc1c(CNCC)sc2ccccc12
InChIInChI=1S/C17H25NOS/c1-3-5-8-11-19-13-15-14-9-6-7-10-16(14)20-17(15)12-18-4-2/h6-7,9-10,18H,3-5,8,11-13H2,1-2H3
InChIKeyIJELRIDFPDTDKN-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450804
N-[[3-[2-(dimethylamino)ethoxymethyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62459638
N-[[3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62451509
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
N-[[3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]methyl]propan-2-amine
CID 62456910
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene
CID 59946730
1-[3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62445616
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849
N-[[3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 103539725
2-[[2-(aminomethyl)-1-benzothiophen-3-yl]methoxy]-N,N-diethylethanamine
CID 62459329
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62448088

Frequently Asked Questions

What is the IUPAC name of N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (CID 62450074) is N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is CCCCCOCc1c(CNCC)sc2ccccc12.
What is the InChIKey of N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is IJELRIDFPDTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-3-5-8-11-19-13-15-14-9-6-7-10-16(14)20-17(15)12-18-4-2/h6-7,9-10,18H,3-5,8,11-13H2,1-2H3.
What are the key properties of N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 291.46 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62450074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).