N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine

C17H22FNOS — CID 62442687

IUPACN-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESC=CCCOCc1c(CNCCC)sc2cccc(F)c12
InChIInChI=1S/C17H22FNOS/c1-3-5-10-20-12-13-16(11-19-9-4-2)21-15-8-6-7-14(18)17(13)15/h3,6-8,19H,1,4-5,9-12H2,2H3
InChIKeyJRCVDOZFVQQDKH-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.63
Rot. Bonds9

About N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 62442687) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID62442687
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC NameN-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESC=CCCOCc1c(CNCCC)sc2cccc(F)c12
InChIInChI=1S/C17H22FNOS/c1-3-5-10-20-12-13-16(11-19-9-4-2)21-15-8-6-7-14(18)17(13)15/h3,6-8,19H,1,4-5,9-12H2,2H3
InChIKeyJRCVDOZFVQQDKH-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 62442687) is N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine is C=CCCOCc1c(CNCCC)sc2cccc(F)c12.
What is the InChIKey of N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is JRCVDOZFVQQDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-3-5-10-20-12-13-16(11-19-9-4-2)21-15-8-6-7-14(18)17(13)15/h3,6-8,19H,1,4-5,9-12H2,2H3.
What are the key properties of N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 307.43 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62442687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).