N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C14H24N2S — CID 113473977

IUPACN-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(CCSC)cc21
InChIInChI=1S/C14H24N2S/c1-3-15-14-7-5-4-6-12-10-16(8-9-17-2)11-13(12)14/h10-11,14-15H,3-9H2,1-2H3
InChIKeyGDDBJTKHWHPJOU-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.23
Rot. Bonds5

About N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 113473977) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID113473977
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(CCSC)cc21
InChIInChI=1S/C14H24N2S/c1-3-15-14-7-5-4-6-12-10-16(8-9-17-2)11-13(12)14/h10-11,14-15H,3-9H2,1-2H3
InChIKeyGDDBJTKHWHPJOU-UHFFFAOYSA-N
XLogP3.23
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 113473977) is N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCNC1CCCCc2cn(CCSC)cc21.
What is the InChIKey of N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is GDDBJTKHWHPJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-3-15-14-7-5-4-6-12-10-16(8-9-17-2)11-13(12)14/h10-11,14-15H,3-9H2,1-2H3.
What are the key properties of N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 252.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 113473977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).