N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine

C13H18N2O2S — CID 117181222

IUPACN-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1=CS(=O)(=O)c2c(CN)cccc21
InChIInChI=1S/C13H18N2O2S/c1-9(2)15-7-11-8-18(16,17)13-10(6-14)4-3-5-12(11)13/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyUKNXQZPIFLOMJN-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.27
Rot. Bonds4

About N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine

N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine (PubChem CID 117181222) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine
PubChem CID117181222
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1=CS(=O)(=O)c2c(CN)cccc21
InChIInChI=1S/C13H18N2O2S/c1-9(2)15-7-11-8-18(16,17)13-10(6-14)4-3-5-12(11)13/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyUKNXQZPIFLOMJN-UHFFFAOYSA-N
XLogP1.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine (CID 117181222) is N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine is CC(C)NCC1=CS(=O)(=O)c2c(CN)cccc21.
What is the InChIKey of N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine?
The InChIKey is UKNXQZPIFLOMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)15-7-11-8-18(16,17)13-10(6-14)4-3-5-12(11)13/h3-5,8-9,15H,6-7,14H2,1-2H3.
What are the key properties of N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine?
N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine has a molecular weight of 266.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 117181222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).