5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol

C16H25NO3 — CID 17392579

IUPAC5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol
SMILESCC1CN(Cc2cc(C(C)(C)C)cc(O)c2O)CCO1
InChIInChI=1S/C16H25NO3/c1-11-9-17(5-6-20-11)10-12-7-13(16(2,3)4)8-14(18)15(12)19/h7-8,11,18-19H,5-6,9-10H2,1-4H3
InChIKeyXCFVTDQVGWUIRB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.62
Rot. Bonds2

About 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol

5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol (PubChem CID 17392579) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol
PubChem CID17392579
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol
SMILESCC1CN(Cc2cc(C(C)(C)C)cc(O)c2O)CCO1
InChIInChI=1S/C16H25NO3/c1-11-9-17(5-6-20-11)10-12-7-13(16(2,3)4)8-14(18)15(12)19/h7-8,11,18-19H,5-6,9-10H2,1-4H3
InChIKeyXCFVTDQVGWUIRB-UHFFFAOYSA-N
XLogP2.62
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]morpholine-2-carboxamide
CID 47088134
4-bromo-3-[(2-methylmorpholin-4-yl)methyl]phenol
CID 82977781
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
2-iodo-4-[[(2R)-2-methylmorpholin-4-yl]methyl]-6-(trifluoromethyl)phenol
CID 172610174
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
[5-methyl-4-[(2-methylmorpholin-4-yl)methyl]furan-2-yl]methanamine
CID 62439115
[4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 64768324

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol (CID 17392579) is 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol is CC1CN(Cc2cc(C(C)(C)C)cc(O)c2O)CCO1.
What is the InChIKey of 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol?
The InChIKey is XCFVTDQVGWUIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-9-17(5-6-20-11)10-12-7-13(16(2,3)4)8-14(18)15(12)19/h7-8,11,18-19H,5-6,9-10H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol?
5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol has a molecular weight of 279.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 17392579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).