N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine

C17H21FN2S — CID 62439358

IUPACN-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1c(CNC)sc2cccc(F)c12
InChIInChI=1S/C17H21FN2S/c1-4-9-20(10-5-2)12-13-16(11-19-3)21-15-8-6-7-14(18)17(13)15/h4-8,19H,1-2,9-12H2,3H3
InChIKeyFORGLAILZKSQES-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.93
Rot. Bonds8

About N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine

N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 62439358) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID62439358
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC NameN-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1c(CNC)sc2cccc(F)c12
InChIInChI=1S/C17H21FN2S/c1-4-9-20(10-5-2)12-13-16(11-19-3)21-15-8-6-7-14(18)17(13)15/h4-8,19H,1-2,9-12H2,3H3
InChIKeyFORGLAILZKSQES-UHFFFAOYSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine (CID 62439358) is N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)Cc1c(CNC)sc2cccc(F)c12.
What is the InChIKey of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is FORGLAILZKSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-4-9-20(10-5-2)12-13-16(11-19-3)21-15-8-6-7-14(18)17(13)15/h4-8,19H,1-2,9-12H2,3H3.
What are the key properties of N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine?
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 304.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 62439358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).