[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride

C14H15BClNO3 — CID 71720105

IUPAC[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H14BNO3.ClH/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13;/h1-7,17H,8-9,16H2;1H
InChIKeyGDRKROCSELZGJI-UHFFFAOYSA-N
MW291.54 g/mol
LogP1.58
Rot. Bonds3

About [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride

[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride (PubChem CID 71720105) has the molecular formula C14H15BClNO3 and a molecular weight of 291.54 g/mol. Its IUPAC name is [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
PubChem CID71720105
Molecular FormulaC14H15BClNO3
Molecular Weight291.54 g/mol
Exact Mass291.08
IUPAC Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H14BNO3.ClH/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13;/h1-7,17H,8-9,16H2;1H
InChIKeyGDRKROCSELZGJI-UHFFFAOYSA-N
XLogP1.58
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
The IUPAC name of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride (CID 71720105) is [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride is Cl.NCc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
The InChIKey is GDRKROCSELZGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO3.ClH/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13;/h1-7,17H,8-9,16H2;1H.
What are the key properties of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride has a molecular weight of 291.54 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 71720105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).