4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine

C12H25NO2S — CID 65083929

IUPAC4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine
SMILESCC1(C)CCCC(N)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO2S/c1-11(2)5-4-6-12(13,8-7-11)9-10-16(3,14)15/h4-10,13H2,1-3H3
InChIKeyCBUMNRVRZFHEOM-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.11
Rot. Bonds3

About 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine

4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine (PubChem CID 65083929) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine
PubChem CID65083929
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine
SMILESCC1(C)CCCC(N)(CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO2S/c1-11(2)5-4-6-12(13,8-7-11)9-10-16(3,14)15/h4-10,13H2,1-3H3
InChIKeyCBUMNRVRZFHEOM-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine?
The IUPAC name of 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine (CID 65083929) is 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine.
What is the SMILES notation for 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine?
The canonical SMILES for 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine is CC1(C)CCCC(N)(CCS(C)(=O)=O)CC1.
What is the InChIKey of 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine?
The InChIKey is CBUMNRVRZFHEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-11(2)5-4-6-12(13,8-7-11)9-10-16(3,14)15/h4-10,13H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine?
4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine is sourced from PubChem (CID 65083929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).