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

C17H25NO2S — CID 115820368

IUPAC1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H25NO2S/c1-18-15(8-5-11-21(2,19)20)17-14-10-9-12-6-3-4-7-13(12)16(14)17/h3-4,6-7,14-18H,5,8-11H2,1-2H3
InChIKeyONKVIQHFHQBTNQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.38
Rot. Bonds6

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

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 115820368) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID115820368
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCNC(CCCS(C)(=O)=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H25NO2S/c1-18-15(8-5-11-21(2,19)20)17-14-10-9-12-6-3-4-7-13(12)16(14)17/h3-4,6-7,14-18H,5,8-11H2,1-2H3
InChIKeyONKVIQHFHQBTNQ-UHFFFAOYSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine
CID 115820859
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-cyclopropyl-N-methylethanamine
CID 104986364
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methylbut-3-en-1-amine
CID 115814134
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-3-ethyl-N-methylpentan-1-amine
CID 105028073
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methylethanamine
CID 115779942
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethylsulfonylbutan-1-amine
CID 115865498
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethyl-5-methylhexan-1-amine
CID 105029069
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-ethoxy-N-methylethanamine
CID 105007913
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846708
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 105014958
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-ethylbutan-1-amine
CID 115778284
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 105030390

Frequently Asked Questions

What is the IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine (CID 115820368) is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine is CNC(CCCS(C)(=O)=O)C1C2CCc3ccccc3C21.
What is the InChIKey of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is ONKVIQHFHQBTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-18-15(8-5-11-21(2,19)20)17-14-10-9-12-6-3-4-7-13(12)16(14)17/h3-4,6-7,14-18H,5,8-11H2,1-2H3.
What are the key properties of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine?
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 307.46 g/mol, XLogP of 2.38, 6 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)-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).