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

C14H13BClNO3 — CID 56929796

IUPAC[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H13BClNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2
InChIKeyZBLBFNKPCNPVLW-UHFFFAOYSA-N
MW289.53 g/mol
LogP1.81
Rot. Bonds3

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

[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (PubChem CID 56929796) has the molecular formula C14H13BClNO3 and a molecular weight of 289.53 g/mol. Its IUPAC name is [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
PubChem CID56929796
Molecular FormulaC14H13BClNO3
Molecular Weight289.53 g/mol
Exact Mass289.07
IUPAC Name[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H13BClNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2
InChIKeyZBLBFNKPCNPVLW-UHFFFAOYSA-N
XLogP1.81
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine 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 [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (CID 56929796) is [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The InChIKey is ZBLBFNKPCNPVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2.
What are the key properties of [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine has a molecular weight of 289.53 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 56929796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).