N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine

C17H26N2OS — CID 115987810

IUPACN-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1oc2ccccc2c1CNC
InChIInChI=1S/C17H26N2OS/c1-5-13(12-21-4)19(3)11-17-15(10-18-2)14-8-6-7-9-16(14)20-17/h6-9,13,18H,5,10-12H2,1-4H3
InChIKeyKPZQGMLHWZWVPG-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.73
Rot. Bonds8

About N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine

N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115987810) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115987810
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1oc2ccccc2c1CNC
InChIInChI=1S/C17H26N2OS/c1-5-13(12-21-4)19(3)11-17-15(10-18-2)14-8-6-7-9-16(14)20-17/h6-9,13,18H,5,10-12H2,1-4H3
InChIKeyKPZQGMLHWZWVPG-UHFFFAOYSA-N
XLogP3.73
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine (CID 115987810) is N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)Cc1oc2ccccc2c1CNC.
What is the InChIKey of N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is KPZQGMLHWZWVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-5-13(12-21-4)19(3)11-17-15(10-18-2)14-8-6-7-9-16(14)20-17/h6-9,13,18H,5,10-12H2,1-4H3.
What are the key properties of N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine?
N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 306.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115987810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).