1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine

C12H23NO2S — CID 123250122

IUPAC1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCS(=O)(=O)CC12CCC(CC1N)C2(C)C
InChIInChI=1S/C12H23NO2S/c1-4-16(14,15)8-12-6-5-9(7-10(12)13)11(12,2)3/h9-10H,4-8,13H2,1-3H3
InChIKeyYCHHJNKCGOOOGD-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.57
Rot. Bonds3

About 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine

1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 123250122) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID123250122
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCS(=O)(=O)CC12CCC(CC1N)C2(C)C
InChIInChI=1S/C12H23NO2S/c1-4-16(14,15)8-12-6-5-9(7-10(12)13)11(12,2)3/h9-10H,4-8,13H2,1-3H3
InChIKeyYCHHJNKCGOOOGD-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine (CID 123250122) is 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine is CCS(=O)(=O)CC12CCC(CC1N)C2(C)C.
What is the InChIKey of 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is YCHHJNKCGOOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-16(14,15)8-12-6-5-9(7-10(12)13)11(12,2)3/h9-10H,4-8,13H2,1-3H3.
What are the key properties of 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine?
1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 245.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 123250122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).