4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol

C13H21NO4 — CID 559424

IUPAC4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol
SMILESCC(C)(C)NCC(O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO4/c1-13(2,3)14-7-11(17)12(18)8-4-5-9(15)10(16)6-8/h4-6,11-12,14-18H,7H2,1-3H3
InChIKeyOZOMHJHXRAOJDR-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.88
Rot. Bonds4

About 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol

4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol (PubChem CID 559424) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol
PubChem CID559424
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol
SMILESCC(C)(C)NCC(O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO4/c1-13(2,3)14-7-11(17)12(18)8-4-5-9(15)10(16)6-8/h4-6,11-12,14-18H,7H2,1-3H3
InChIKeyOZOMHJHXRAOJDR-UHFFFAOYSA-N
XLogP0.88
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 71314580
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
CID 153349668
CID 153349668
1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811
4-[(1R)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
CID 171245558
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol (CID 559424) is 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol is CC(C)(C)NCC(O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol?
The InChIKey is OZOMHJHXRAOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)14-7-11(17)12(18)8-4-5-9(15)10(16)6-8/h4-6,11-12,14-18H,7H2,1-3H3.
What are the key properties of 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol?
4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol has a molecular weight of 255.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol is sourced from PubChem (CID 559424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).