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

C16H25NOS — CID 62721358

IUPAC[3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine
SMILESCC1CCCC(SCCOc2cccc(CN)c2)C1
InChIInChI=1S/C16H25NOS/c1-13-4-2-7-16(10-13)19-9-8-18-15-6-3-5-14(11-15)12-17/h3,5-6,11,13,16H,2,4,7-10,12,17H2,1H3
InChIKeyGXGRDESDTZCZQH-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.84
Rot. Bonds6

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

[3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine (PubChem CID 62721358) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine
PubChem CID62721358
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name[3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine
SMILESCC1CCCC(SCCOc2cccc(CN)c2)C1
InChIInChI=1S/C16H25NOS/c1-13-4-2-7-16(10-13)19-9-8-18-15-6-3-5-14(11-15)12-17/h3,5-6,11,13,16H,2,4,7-10,12,17H2,1H3
InChIKeyGXGRDESDTZCZQH-UHFFFAOYSA-N
XLogP3.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.84
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

[3-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 62331368
[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]methanamine
CID 63623878
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
[3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253572
[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine
CID 64744334
[3-(3-cyclohexyloxypropoxy)phenyl]methanamine
CID 43253956
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
N-[2-[3-(aminomethyl)phenoxy]ethyl]-N-propylcyclopropanamine
CID 43270084
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methanamine
CID 106485036
[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
CID 43530717

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine (CID 62721358) is [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine is CC1CCCC(SCCOc2cccc(CN)c2)C1.
What is the InChIKey of [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine?
The InChIKey is GXGRDESDTZCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13-4-2-7-16(10-13)19-9-8-18-15-6-3-5-14(11-15)12-17/h3,5-6,11,13,16H,2,4,7-10,12,17H2,1H3.
What are the key properties of [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine?
[3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine has a molecular weight of 279.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine is sourced from PubChem (CID 62721358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).