5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol

C14H23NO5 — CID 15670647

IUPAC5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol
SMILESCC(C)(C)NCC(O)COCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H23NO5/c1-14(2,3)15-6-10(16)8-20-7-9-4-11(17)13(19)12(18)5-9/h4-5,10,15-19H,6-8H2,1-3H3
InChIKeyOKLYVGDHVQGUHX-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.07
Rot. Bonds6

About 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol

5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol (PubChem CID 15670647) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol
PubChem CID15670647
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol
SMILESCC(C)(C)NCC(O)COCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H23NO5/c1-14(2,3)15-6-10(16)8-20-7-9-4-11(17)13(19)12(18)5-9/h4-5,10,15-19H,6-8H2,1-3H3
InChIKeyOKLYVGDHVQGUHX-UHFFFAOYSA-N
XLogP1.07
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol
CID 15670646
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
1-(tert-butylamino)-3-ethoxypropan-2-ol
CID 63933571
1-(tert-butylamino)-3-(3-methylbutoxy)propan-2-ol
CID 110181624
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
CID 559929
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-aminooxy-3-(tert-butylamino)propan-2-ol;dihydrochloride
CID 13017286
1-(tert-butylamino)-3-methoxypropan-2-ol;hydrochloride
CID 45265339
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2-methylbutanoic acid
CID 79788909
1-phenylmethoxy-3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propan-2-ol
CID 103828812
1-[(2-methylpropan-2-yl)oxyamino]-3-phenylmethoxypropan-2-ol
CID 82723320

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol?
The IUPAC name of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol (CID 15670647) is 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol is CC(C)(C)NCC(O)COCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol?
The InChIKey is OKLYVGDHVQGUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)15-6-10(16)8-20-7-9-4-11(17)13(19)12(18)5-9/h4-5,10,15-19H,6-8H2,1-3H3.
What are the key properties of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol?
5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol has a molecular weight of 285.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 15670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).