N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine

C17H27NOS — CID 107763601

IUPACN-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine
SMILESCCNC1c2cc(OC)ccc2CC1SCC(C)CC
InChIInChI=1S/C17H27NOS/c1-5-12(3)11-20-16-9-13-7-8-14(19-4)10-15(13)17(16)18-6-2/h7-8,10,12,16-18H,5-6,9,11H2,1-4H3
InChIKeyXKVRPCYFGHBIFS-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.05
Rot. Bonds7

About N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine

N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 107763601) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID107763601
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine
SMILESCCNC1c2cc(OC)ccc2CC1SCC(C)CC
InChIInChI=1S/C17H27NOS/c1-5-12(3)11-20-16-9-13-7-8-14(19-4)10-15(13)17(16)18-6-2/h7-8,10,12,16-18H,5-6,9,11H2,1-4H3
InChIKeyXKVRPCYFGHBIFS-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine (CID 107763601) is N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine is CCNC1c2cc(OC)ccc2CC1SCC(C)CC.
What is the InChIKey of N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is XKVRPCYFGHBIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-5-12(3)11-20-16-9-13-7-8-14(19-4)10-15(13)17(16)18-6-2/h7-8,10,12,16-18H,5-6,9,11H2,1-4H3.
What are the key properties of N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine?
N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-methoxy-2-(2-methylbutylsulfanyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 107763601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).