(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride

C12H21BClNO3 — CID 121000604

IUPAC(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)cc1.Cl
InChIInChI=1S/C12H20BNO3.ClH/c1-11(2,15)12(3,4)17-13(16)9-5-7-10(14)8-6-9;/h5-8,15-16H,14H2,1-4H3;1H
InChIKeyCDOOCXDNTVHSFW-UHFFFAOYSA-N
MW273.57 g/mol
LogP0.94
Rot. Bonds4

About (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride

(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride (PubChem CID 121000604) has the molecular formula C12H21BClNO3 and a molecular weight of 273.57 g/mol. Its IUPAC name is (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
PubChem CID121000604
Molecular FormulaC12H21BClNO3
Molecular Weight273.57 g/mol
Exact Mass273.13
IUPAC Name(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)cc1.Cl
InChIInChI=1S/C12H20BNO3.ClH/c1-11(2,15)12(3,4)17-13(16)9-5-7-10(14)8-6-9;/h5-8,15-16H,14H2,1-4H3;1H
InChIKeyCDOOCXDNTVHSFW-UHFFFAOYSA-N
XLogP0.94
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.57
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 131697685
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid
CID 121004082
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 53393168
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 52987825
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-propan-2-ylphenyl)borinic acid
CID 56844906
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid
CID 56844435
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid
CID 56844776
(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844968
[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
CID 56844543

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
The IUPAC name of (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride (CID 121000604) is (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride.
What is the SMILES notation for (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
The canonical SMILES for (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride is CC(C)(O)C(C)(C)OB(O)c1ccc(N)cc1.Cl.
What is the InChIKey of (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
The InChIKey is CDOOCXDNTVHSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO3.ClH/c1-11(2,15)12(3,4)17-13(16)9-5-7-10(14)8-6-9;/h5-8,15-16H,14H2,1-4H3;1H.
What are the key properties of (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride?
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride has a molecular weight of 273.57 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride is sourced from PubChem (CID 121000604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).