4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

C18H23NO4 — CID 122490663

IUPAC4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(ON)c(O)c1
InChIInChI=1S/C18H23NO4/c1-11(7-13-3-5-15(20)16(21)9-13)12(2)8-14-4-6-18(23-19)17(22)10-14/h3-6,9-12,20-22H,7-8,19H2,1-2H3
InChIKeyOXKBYKMWZFELDZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.11
Rot. Bonds6

About 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (PubChem CID 122490663) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
PubChem CID122490663
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
SMILESCC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(ON)c(O)c1
InChIInChI=1S/C18H23NO4/c1-11(7-13-3-5-15(20)16(21)9-13)12(2)8-14-4-6-18(23-19)17(22)10-14/h3-6,9-12,20-22H,7-8,19H2,1-2H3
InChIKeyOXKBYKMWZFELDZ-UHFFFAOYSA-N
XLogP3.11
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.11
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol
CID 21290516
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 146075484
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate
CID 38363112
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (CID 122490663) is 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol is CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(ON)c(O)c1.
What is the InChIKey of 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
The InChIKey is OXKBYKMWZFELDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(7-13-3-5-15(20)16(21)9-13)12(2)8-14-4-6-18(23-19)17(22)10-14/h3-6,9-12,20-22H,7-8,19H2,1-2H3.
What are the key properties of 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol?
4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol has a molecular weight of 317.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol is sourced from PubChem (CID 122490663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).