[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid

C19H26BNO4 — CID 46946265

IUPAC[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid
SMILESCC(C)(C)NC[C@H](O)c1ccc(OB(O)c2ccccc2)c(CO)c1
InChIInChI=1S/C19H26BNO4/c1-19(2,3)21-12-17(23)14-9-10-18(15(11-14)13-22)25-20(24)16-7-5-4-6-8-16/h4-11,17,21-24H,12-13H2,1-3H3/t17-/m0/s1
InChIKeyIGLAYSSBMQSXKH-KRWDZBQOSA-N
MW343.23 g/mol
LogP1.37
Rot. Bonds7

About [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid (PubChem CID 46946265) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid.

Molecular Properties

Compound Name[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid
PubChem CID46946265
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Name[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid
SMILESCC(C)(C)NC[C@H](O)c1ccc(OB(O)c2ccccc2)c(CO)c1
InChIInChI=1S/C19H26BNO4/c1-19(2,3)21-12-17(23)14-9-10-18(15(11-14)13-22)25-20(24)16-7-5-4-6-8-16/h4-11,17,21-24H,12-13H2,1-3H3/t17-/m0/s1
InChIKeyIGLAYSSBMQSXKH-KRWDZBQOSA-N
XLogP1.37
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]boronic acid
CID 42644902
(1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479748
(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479745
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methoxy]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 171380564
1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
CID 172782113
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid?
The IUPAC name of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid (CID 46946265) is [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid.
What is the SMILES notation for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid?
The canonical SMILES for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid is CC(C)(C)NC[C@H](O)c1ccc(OB(O)c2ccccc2)c(CO)c1.
What is the InChIKey of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid?
The InChIKey is IGLAYSSBMQSXKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26BNO4/c1-19(2,3)21-12-17(23)14-9-10-18(15(11-14)13-22)25-20(24)16-7-5-4-6-8-16/h4-11,17,21-24H,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid?
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid has a molecular weight of 343.23 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenoxy]-phenylborinic acid is sourced from PubChem (CID 46946265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).