[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

C14H14BNO3 — CID 54586111

IUPAC[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESNCc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C14H14BNO3/c16-8-10-2-1-3-12(6-10)19-13-5-4-11-9-18-15(17)14(11)7-13/h1-7,17H,8-9,16H2
InChIKeyVLILMVBZOGKIMC-UHFFFAOYSA-N
MW255.08 g/mol
LogP1.16
Rot. Bonds3

About [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (PubChem CID 54586111) has the molecular formula C14H14BNO3 and a molecular weight of 255.08 g/mol. Its IUPAC name is [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
PubChem CID54586111
Molecular FormulaC14H14BNO3
Molecular Weight255.08 g/mol
Exact Mass255.11
IUPAC Name[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESNCc1cccc(Oc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C14H14BNO3/c16-8-10-2-1-3-12(6-10)19-13-5-4-11-9-18-15(17)14(11)7-13/h1-7,17H,8-9,16H2
InChIKeyVLILMVBZOGKIMC-UHFFFAOYSA-N
XLogP1.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The IUPAC name of [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (CID 54586111) is [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.
What is the SMILES notation for [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The canonical SMILES for [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is NCc1cccc(Oc2ccc3c(c2)B(O)OC3)c1.
What is the InChIKey of [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The InChIKey is VLILMVBZOGKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO3/c16-8-10-2-1-3-12(6-10)19-13-5-4-11-9-18-15(17)14(11)7-13/h1-7,17H,8-9,16H2.
What are the key properties of [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
[3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine has a molecular weight of 255.08 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 54586111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).