[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine

C17H27NO2 — CID 114340709

IUPAC[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine
SMILESCC1(C)CCC(OCCOc2cccc(CN)c2)CC1
InChIInChI=1S/C17H27NO2/c1-17(2)8-6-15(7-9-17)19-10-11-20-16-5-3-4-14(12-16)13-18/h3-5,12,15H,6-11,13,18H2,1-2H3
InChIKeyQNAGJPWQVVEKHG-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.51
Rot. Bonds6

About [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine

[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine (PubChem CID 114340709) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine
PubChem CID114340709
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine
SMILESCC1(C)CCC(OCCOc2cccc(CN)c2)CC1
InChIInChI=1S/C17H27NO2/c1-17(2)8-6-15(7-9-17)19-10-11-20-16-5-3-4-14(12-16)13-18/h3-5,12,15H,6-11,13,18H2,1-2H3
InChIKeyQNAGJPWQVVEKHG-UHFFFAOYSA-N
XLogP3.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.51
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-(3-cyclohexyloxypropoxy)phenyl]methanamine
CID 43253956
[3-[3-(3,4-dimethylcyclohexyl)oxypropoxy]phenyl]methanamine
CID 64744334
[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
[3-[2-(2-methylpropoxy)ethoxy]phenyl]methanamine
CID 43254178
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
[3-[2-(1-adamantyl)ethoxy]phenyl]methanamine
CID 106485177
[4-(2-cycloheptyloxyethoxy)phenyl]methanamine
CID 61069915
[4-(2-cyclohexyloxyethoxy)phenyl]methanamine
CID 43253949

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine (CID 114340709) is [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine is CC1(C)CCC(OCCOc2cccc(CN)c2)CC1.
What is the InChIKey of [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine?
The InChIKey is QNAGJPWQVVEKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-17(2)8-6-15(7-9-17)19-10-11-20-16-5-3-4-14(12-16)13-18/h3-5,12,15H,6-11,13,18H2,1-2H3.
What are the key properties of [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine?
[3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine has a molecular weight of 277.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4,4-dimethylcyclohexyl)oxyethoxy]phenyl]methanamine is sourced from PubChem (CID 114340709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).