(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid

C16H28BNO4 — CID 56845004

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid
SMILESCOCCNCc1ccccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H28BNO4/c1-15(2,19)16(3,4)22-17(20)14-9-7-6-8-13(14)12-18-10-11-21-5/h6-9,18-20H,10-12H2,1-5H3
InChIKeyLQIJMPPIRLSPMC-UHFFFAOYSA-N
MW309.22 g/mol
LogP0.68
Rot. Bonds9

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid (PubChem CID 56845004) has the molecular formula C16H28BNO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid
PubChem CID56845004
Molecular FormulaC16H28BNO4
Molecular Weight309.22 g/mol
Exact Mass309.21
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid
SMILESCOCCNCc1ccccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H28BNO4/c1-15(2,19)16(3,4)22-17(20)14-9-7-6-8-13(14)12-18-10-11-21-5/h6-9,18-20H,10-12H2,1-5H3
InChIKeyLQIJMPPIRLSPMC-UHFFFAOYSA-N
XLogP0.68
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
1-[2-[(2-methoxyethylamino)methyl]phenoxy]-2,3-dimethylbutan-2-ol
CID 114491989
N'-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410575
3-[[2-[(2-methoxyethylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114491988
2-methoxy-N-[[2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55148747
2-[4-[2-[(2-methoxyethylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 63058807
2-methoxy-N-[(3-methyl-2-phenylmethoxyphenyl)methyl]ethanamine
CID 112610278
N,N-diethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058895
N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
2-methoxy-N-[[2-(2-methoxyphenoxy)phenyl]methyl]ethanamine
CID 63071959
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 4720382

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid (CID 56845004) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid is COCCNCc1ccccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid?
The InChIKey is LQIJMPPIRLSPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4/c1-15(2,19)16(3,4)22-17(20)14-9-7-6-8-13(14)12-18-10-11-21-5/h6-9,18-20H,10-12H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid has a molecular weight of 309.22 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid is sourced from PubChem (CID 56845004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).