(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H22BNO3 — CID 56845090

IUPAC(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)c2ccccc12
InChIInChI=1S/C16H22BNO3/c1-15(2,19)16(3,4)21-17(20)13-9-10-14(18)12-8-6-5-7-11(12)13/h5-10,19-20H,18H2,1-4H3
InChIKeyWFGAFNSZSHMUJK-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.68
Rot. Bonds4

About (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56845090) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56845090
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)c2ccccc12
InChIInChI=1S/C16H22BNO3/c1-15(2,19)16(3,4)21-17(20)13-9-10-14(18)12-8-6-5-7-11(12)13/h5-10,19-20H,18H2,1-4H3
InChIKeyWFGAFNSZSHMUJK-UHFFFAOYSA-N
XLogP1.68
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56845090) is (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(N)c2ccccc12.
What is the InChIKey of (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is WFGAFNSZSHMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-15(2,19)16(3,4)21-17(20)13-9-10-14(18)12-8-6-5-7-11(12)13/h5-10,19-20H,18H2,1-4H3.
What are the key properties of (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 287.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56845090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).