1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine

C13H27NO3S — CID 106726951

IUPAC1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine
SMILESCC(C)S(=O)(=O)CCOCC1(N)CCCCCC1
InChIInChI=1S/C13H27NO3S/c1-12(2)18(15,16)10-9-17-11-13(14)7-5-3-4-6-8-13/h12H,3-11,14H2,1-2H3
InChIKeyOMTRKIATTLPCCW-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.88
Rot. Bonds6

About 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine

1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine (PubChem CID 106726951) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine
PubChem CID106726951
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine
SMILESCC(C)S(=O)(=O)CCOCC1(N)CCCCCC1
InChIInChI=1S/C13H27NO3S/c1-12(2)18(15,16)10-9-17-11-13(14)7-5-3-4-6-8-13/h12H,3-11,14H2,1-2H3
InChIKeyOMTRKIATTLPCCW-UHFFFAOYSA-N
XLogP1.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(2-propan-2-ylsulfonylethoxy)cyclopentyl]methanamine
CID 106721576
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]cyclohexan-1-amine
CID 104564416
1-[2-(dimethylamino)ethoxymethyl]cycloheptan-1-amine
CID 64549368
1-(pentoxymethyl)cyclohexan-1-amine
CID 64572474
3-[(1-aminocyclohexyl)methoxy]-2-methylpropanamide
CID 64574200
1-(2-butoxyethoxymethyl)cycloheptan-1-amine
CID 64548962
1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cycloheptan-1-amine
CID 112590376
1-(pent-3-ynoxymethyl)cyclohexan-1-amine
CID 104808636
1-[3-(dimethylamino)propoxymethyl]cycloheptan-1-amine
CID 114525846
1-(2,2-difluoroethoxymethyl)cyclohexan-1-amine
CID 64574422
3-[(1-aminocyclopentyl)methoxy]propan-1-ol
CID 106938228
1-[(1-aminocyclohexyl)methoxy]-2,3-dimethylbutan-2-ol
CID 106940012

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine?
The IUPAC name of 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine (CID 106726951) is 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine is CC(C)S(=O)(=O)CCOCC1(N)CCCCCC1.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine?
The InChIKey is OMTRKIATTLPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-12(2)18(15,16)10-9-17-11-13(14)7-5-3-4-6-8-13/h12H,3-11,14H2,1-2H3.
What are the key properties of 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine?
1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethoxymethyl)cycloheptan-1-amine is sourced from PubChem (CID 106726951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).