4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol

C13H20FNO4 — CID 559929

IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
InChIInChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3
InChIKeyNBOURJIOPAPXKD-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.36
Rot. Bonds5

About 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol

4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol (PubChem CID 559929) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
PubChem CID559929
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
SMILESCC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
InChIInChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3
InChIKeyNBOURJIOPAPXKD-UHFFFAOYSA-N
XLogP1.36
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.36
H-Bond Donors ≤ 54
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

1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
CID 115476032
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylsulfonylphenol
CID 13300927
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol (CID 559929) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol is CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol?
The InChIKey is NBOURJIOPAPXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol?
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol has a molecular weight of 273.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol is sourced from PubChem (CID 559929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).