2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol

C14H29NO3S — CID 79855544

IUPAC2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol
SMILESCCS(=O)(=O)CCCC1(CN)CCCC(C)(C)C1O
InChIInChI=1S/C14H29NO3S/c1-4-19(17,18)10-6-9-14(11-15)8-5-7-13(2,3)12(14)16/h12,16H,4-11,15H2,1-3H3
InChIKeyLWJJPGNDMTYMBV-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.72
Rot. Bonds6

About 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol

2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol (PubChem CID 79855544) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol
PubChem CID79855544
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol
SMILESCCS(=O)(=O)CCCC1(CN)CCCC(C)(C)C1O
InChIInChI=1S/C14H29NO3S/c1-4-19(17,18)10-6-9-14(11-15)8-5-7-13(2,3)12(14)16/h12,16H,4-11,15H2,1-3H3
InChIKeyLWJJPGNDMTYMBV-UHFFFAOYSA-N
XLogP1.72
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-6,6-dimethyl-2-(3-phenylpropyl)cyclohexan-1-ol
CID 79855992
2-(aminomethyl)-2-[(5,5-dimethyloxolan-2-yl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 116525014
2-(aminomethyl)-2-[(4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855538
1-[1-(aminomethyl)cyclobutyl]-4-ethylsulfonylbutan-1-one
CID 116600352
[3-(2-ethylsulfonylethyl)-2-methyloxolan-3-yl]methanamine
CID 114534101
1-(3-ethylsulfonylpropyl)cyclopropan-1-amine
CID 66024875
2-(aminomethyl)-2-[(2-bromophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855155
2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855077
2-(aminomethyl)-2-[(2,5-difluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855011
2-(aminomethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855610
2-(aminomethyl)-2-(methoxymethyl)-5,5-dimethylcyclopentan-1-ol
CID 130515088
1-[1-(3-ethylsulfonylpropyl)cyclobutyl]-N-methylmethanamine
CID 65194813

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol (CID 79855544) is 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol is CCS(=O)(=O)CCCC1(CN)CCCC(C)(C)C1O.
What is the InChIKey of 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol?
The InChIKey is LWJJPGNDMTYMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-4-19(17,18)10-6-9-14(11-15)8-5-7-13(2,3)12(14)16/h12,16H,4-11,15H2,1-3H3.
What are the key properties of 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol?
2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol has a molecular weight of 291.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3-ethylsulfonylpropyl)-6,6-dimethylcyclohexan-1-ol is sourced from PubChem (CID 79855544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).