3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol

C24H39NO2 — CID 145469949

IUPAC3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol
SMILESCCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)(C)C)c(OCCN)c1
InChIInChI=1S/C24H39NO2/c1-6-7-8-9-18-15-21(26)23(22(16-18)27-13-12-25)19-14-17(2)10-11-20(19)24(3,4)5/h14-16,19-20,26H,6-13,25H2,1-5H3/t19?,20-/m1/s1
InChIKeyRUEIQGWFGNEKOS-GFOWMXPYSA-N
MW373.58 g/mol
LogP5.95
Rot. Bonds8

About 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol

3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol (PubChem CID 145469949) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol.

Molecular Properties

Compound Name3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol
PubChem CID145469949
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol
SMILESCCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)(C)C)c(OCCN)c1
InChIInChI=1S/C24H39NO2/c1-6-7-8-9-18-15-21(26)23(22(16-18)27-13-12-25)19-14-17(2)10-11-20(19)24(3,4)5/h14-16,19-20,26H,6-13,25H2,1-5H3/t19?,20-/m1/s1
InChIKeyRUEIQGWFGNEKOS-GFOWMXPYSA-N
XLogP5.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
CID 145469946
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
azanide;dichloroplatinum(2+);bis(3-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]propanoic acid)
CID 165154305
azanide;dichloroplatinum(2+);bis(3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol)
CID 165154319
3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 135226560
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 167362679
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol?
The IUPAC name of 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol (CID 145469949) is 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol.
What is the SMILES notation for 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol?
The canonical SMILES for 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol is CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)(C)C)c(OCCN)c1.
What is the InChIKey of 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol?
The InChIKey is RUEIQGWFGNEKOS-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H39NO2/c1-6-7-8-9-18-15-21(26)23(22(16-18)27-13-12-25)19-14-17(2)10-11-20(19)24(3,4)5/h14-16,19-20,26H,6-13,25H2,1-5H3/t19?,20-/m1/s1.
What are the key properties of 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol?
3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol has a molecular weight of 373.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol is sourced from PubChem (CID 145469949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).