(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H22BNO3 — CID 56844968

IUPAC(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1c(N)cccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H22BNO3/c1-9-10(7-6-8-11(9)15)14(17)18-13(4,5)12(2,3)16/h6-8,16-17H,15H2,1-5H3
InChIKeyAERRMJQRYUOOEB-UHFFFAOYSA-N
MW251.14 g/mol
LogP0.83
Rot. Bonds4

About (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844968) has the molecular formula C13H22BNO3 and a molecular weight of 251.14 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844968
Molecular FormulaC13H22BNO3
Molecular Weight251.14 g/mol
Exact Mass251.17
IUPAC Name(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1c(N)cccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H22BNO3/c1-9-10(7-6-8-11(9)15)14(17)18-13(4,5)12(2,3)16/h6-8,16-17H,15H2,1-5H3
InChIKeyAERRMJQRYUOOEB-UHFFFAOYSA-N
XLogP0.83
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 50.83
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

(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090
(2-formylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 87381434
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-7-yl)borinic acid
CID 154809976
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90014189
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid
CID 154810172
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
CID 67338570
(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
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
CID 67067513
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid
CID 154810192

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844968) is (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1c(N)cccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is AERRMJQRYUOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-9-10(7-6-8-11(9)15)14(17)18-13(4,5)12(2,3)16/h6-8,16-17H,15H2,1-5H3.
What are the key properties of (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 251.14 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).