3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane

C12H22N2S — CID 177018454

IUPAC3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane
SMILESCC.CNC1CCc2scc(CN)c2C1
InChIInChI=1S/C10H16N2S.C2H6/c1-12-8-2-3-10-9(4-8)7(5-11)6-13-10;1-2/h6,8,12H,2-5,11H2,1H3;1-2H3
InChIKeyLEBUSXFKGMETTC-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.31
Rot. Bonds2

About 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane

3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane (PubChem CID 177018454) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane
PubChem CID177018454
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane
SMILESCC.CNC1CCc2scc(CN)c2C1
InChIInChI=1S/C10H16N2S.C2H6/c1-12-8-2-3-10-9(4-8)7(5-11)6-13-10;1-2/h6,8,12H,2-5,11H2,1H3;1-2H3
InChIKeyLEBUSXFKGMETTC-UHFFFAOYSA-N
XLogP2.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane?
The IUPAC name of 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane (CID 177018454) is 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane?
The canonical SMILES for 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane is CC.CNC1CCc2scc(CN)c2C1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane?
The InChIKey is LEBUSXFKGMETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S.C2H6/c1-12-8-2-3-10-9(4-8)7(5-11)6-13-10;1-2/h6,8,12H,2-5,11H2,1H3;1-2H3.
What are the key properties of 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane?
3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane has a molecular weight of 226.39 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine;ethane is sourced from PubChem (CID 177018454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).