1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine

C14H29NO2S — CID 81030474

IUPAC1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C)(C)CC1CCCS(C)(=O)=O
InChIInChI=1S/C14H29NO2S/c1-14(2)8-7-13(11-15-3)12(10-14)6-5-9-18(4,16)17/h12-13,15H,5-11H2,1-4H3
InChIKeyBHGLFGBZFNSMGQ-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.47
Rot. Bonds6

About 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine

1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine (PubChem CID 81030474) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine
PubChem CID81030474
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C)(C)CC1CCCS(C)(=O)=O
InChIInChI=1S/C14H29NO2S/c1-14(2)8-7-13(11-15-3)12(10-14)6-5-9-18(4,16)17/h12-13,15H,5-11H2,1-4H3
InChIKeyBHGLFGBZFNSMGQ-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4,4-dimethyl-2-(2-propan-2-ylsulfonylethyl)cyclohexyl]-N-methylmethanamine
CID 106735635
[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine
CID 81011249
1-(4,4-dimethyl-2-prop-2-enylcyclohexyl)-N-methylmethanamine
CID 81030775
N-[[2-(3-methylsulfonylpropyl)cyclopentyl]methyl]ethanamine
CID 81034800
1-[2-(cyclohexylmethyl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81031296
N-[[2-(2-tert-butylsulfonylethyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 106735642
N-[(2-butyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030656
N-[(2-heptyl-4,4-dimethylcyclohexyl)methyl]cyclopropanamine
CID 81030361
N-methyl-1-[4-methyl-2-(2-methylsulfonylethyl)cyclohexyl]methanamine
CID 81032241
N-[[2-(3-ethylsulfanylpropyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 113474801
1-[4,4-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]cyclohexyl]-N-methylmethanamine
CID 114533039
1-(2-cycloheptyl-4,4-dimethylcyclohexyl)-N-methylmethanamine
CID 82935731

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine (CID 81030474) is 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine is CNCC1CCC(C)(C)CC1CCCS(C)(=O)=O.
What is the InChIKey of 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine?
The InChIKey is BHGLFGBZFNSMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-14(2)8-7-13(11-15-3)12(10-14)6-5-9-18(4,16)17/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine?
1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine has a molecular weight of 275.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-2-(3-methylsulfonylpropyl)cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81030474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).