[4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine

C12H25NO2S — CID 65395087

IUPAC[4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine
SMILESCC1CCC(CN)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO2S/c1-11-4-7-12(10-13,8-5-11)6-3-9-16(2,14)15/h11H,3-10,13H2,1-2H3
InChIKeyYIEKDEIOXPXLAN-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.97
Rot. Bonds5

About [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine

[4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine (PubChem CID 65395087) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine
PubChem CID65395087
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name[4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine
SMILESCC1CCC(CN)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO2S/c1-11-4-7-12(10-13,8-5-11)6-3-9-16(2,14)15/h11H,3-10,13H2,1-2H3
InChIKeyYIEKDEIOXPXLAN-UHFFFAOYSA-N
XLogP1.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine?
The IUPAC name of [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine (CID 65395087) is [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine?
The canonical SMILES for [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine is CC1CCC(CN)(CCCS(C)(=O)=O)CC1.
What is the InChIKey of [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine?
The InChIKey is YIEKDEIOXPXLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-11-4-7-12(10-13,8-5-11)6-3-9-16(2,14)15/h11H,3-10,13H2,1-2H3.
What are the key properties of [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine?
[4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine has a molecular weight of 247.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(3-methylsulfonylpropyl)cyclohexyl]methanamine is sourced from PubChem (CID 65395087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).