5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol

C18H29NO2 — CID 107708134

IUPAC5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol
SMILESCC(c1cc(O)cc(O)c1)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C18H29NO2/c1-13(14-10-16(20)12-17(21)11-14)19-8-5-6-15(7-9-19)18(2,3)4/h10-13,15,20-21H,5-9H2,1-4H3
InChIKeyVYHWRSUTKUTBIC-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.31
Rot. Bonds2

About 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol

5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol (PubChem CID 107708134) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol
PubChem CID107708134
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol
SMILESCC(c1cc(O)cc(O)c1)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C18H29NO2/c1-13(14-10-16(20)12-17(21)11-14)19-8-5-6-15(7-9-19)18(2,3)4/h10-13,15,20-21H,5-9H2,1-4H3
InChIKeyVYHWRSUTKUTBIC-UHFFFAOYSA-N
XLogP4.31
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-tert-butylazepan-1-yl)ethyl]-3-fluorophenol
CID 107721132
2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
CID 82965233
2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol
CID 82965409
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-5-methoxyphenol
CID 82958093
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
CID 82980108
5-[1-[4-(ethylaminomethyl)piperidin-1-yl]ethyl]benzene-1,3-diol
CID 107707674
5-[1-(3-ethylpyrrolidin-1-yl)ethyl]benzene-1,3-diol
CID 107708196
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]benzene-1,3-diol
CID 107708092
(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol
CID 78992789
ethyl 2-(4-tert-butylazepan-1-yl)butanoate
CID 64661071
3-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82979909

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol (CID 107708134) is 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol is CC(c1cc(O)cc(O)c1)N1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol?
The InChIKey is VYHWRSUTKUTBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(14-10-16(20)12-17(21)11-14)19-8-5-6-15(7-9-19)18(2,3)4/h10-13,15,20-21H,5-9H2,1-4H3.
What are the key properties of 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol?
5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol has a molecular weight of 291.44 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylazepan-1-yl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107708134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).