[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine

C17H27NO2S — CID 81332910

IUPAC[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine
SMILESCC1CCCC(S(=O)CCCOc2ccccc2CN)C1
InChIInChI=1S/C17H27NO2S/c1-14-6-4-8-16(12-14)21(19)11-5-10-20-17-9-3-2-7-15(17)13-18/h2-3,7,9,14,16H,4-6,8,10-13,18H2,1H3
InChIKeyGXIITEDQXHRWOJ-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.24
Rot. Bonds7

About [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine

[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine (PubChem CID 81332910) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine
PubChem CID81332910
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine
SMILESCC1CCCC(S(=O)CCCOc2ccccc2CN)C1
InChIInChI=1S/C17H27NO2S/c1-14-6-4-8-16(12-14)21(19)11-5-10-20-17-9-3-2-7-15(17)13-18/h2-3,7,9,14,16H,4-6,8,10-13,18H2,1H3
InChIKeyGXIITEDQXHRWOJ-UHFFFAOYSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-methylcyclohexyl)sulfonylethoxy]phenyl]methanamine
CID 64696405
1-(2-ethoxyphenyl)-2-(3-methylcyclohexyl)sulfinylethanamine
CID 64658392
[2-[3-(4-methylcyclohexyl)oxypropoxy]phenyl]methanamine
CID 43254199
[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanamine
CID 54882055
[2-[2-(2-cyclobutylethoxy)ethoxy]phenyl]methanamine
CID 114157332
[2-[3-(2-cyclopropylethoxy)propoxy]phenyl]methanamine
CID 114157324
2-[2-(aminomethyl)phenoxy]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 30080646
2-[3-[2-(aminomethyl)phenoxy]propyl-cyclobutylamino]ethanol
CID 102860726
N-(2-aminophenyl)-2-(3-methylcyclohexyl)sulfinylacetamide
CID 62720473
[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine
CID 82752031
2-(3-methylcyclohexyl)sulfinyl-1-(2-methylphenyl)ethanamine
CID 64658201
[2-[3-(4-ethoxypiperidin-1-yl)propoxy]phenyl]methanamine
CID 61218601

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine (CID 81332910) is [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine is CC1CCCC(S(=O)CCCOc2ccccc2CN)C1.
What is the InChIKey of [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine?
The InChIKey is GXIITEDQXHRWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14-6-4-8-16(12-14)21(19)11-5-10-20-17-9-3-2-7-15(17)13-18/h2-3,7,9,14,16H,4-6,8,10-13,18H2,1H3.
What are the key properties of [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine?
[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine has a molecular weight of 309.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine is sourced from PubChem (CID 81332910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).