1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine

C16H23NO2S — CID 115820859

IUPAC1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1C2CCc3ccccc3C21
InChIInChI=1S/C16H23NO2S/c1-20(18,19)10-4-7-14(17)16-13-9-8-11-5-2-3-6-12(11)15(13)16/h2-3,5-6,13-16H,4,7-10,17H2,1H3
InChIKeyXLXKTJOANNGGCX-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.11
Rot. Bonds5

About 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine (PubChem CID 115820859) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine
PubChem CID115820859
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)C1C2CCc3ccccc3C21
InChIInChI=1S/C16H23NO2S/c1-20(18,19)10-4-7-14(17)16-13-9-8-11-5-2-3-6-12(11)15(13)16/h2-3,5-6,13-16H,4,7-10,17H2,1H3
InChIKeyXLXKTJOANNGGCX-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine (CID 115820859) is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)C1C2CCc3ccccc3C21.
What is the InChIKey of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine?
The InChIKey is XLXKTJOANNGGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-20(18,19)10-4-7-14(17)16-13-9-8-11-5-2-3-6-12(11)15(13)16/h2-3,5-6,13-16H,4,7-10,17H2,1H3.
What are the key properties of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine?
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).