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

C14H14BCl2NO3 — CID 71719513

IUPAC[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H13BClNO3.ClH/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;1H
InChIKeyNKFCWFBFRRZSRG-UHFFFAOYSA-N
MW325.99 g/mol
LogP2.23
Rot. Bonds3

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

[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride (PubChem CID 71719513) has the molecular formula C14H14BCl2NO3 and a molecular weight of 325.99 g/mol. Its IUPAC name is [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
PubChem CID71719513
Molecular FormulaC14H14BCl2NO3
Molecular Weight325.99 g/mol
Exact Mass325.04
IUPAC Name[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H13BClNO3.ClH/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;1H
InChIKeyNKFCWFBFRRZSRG-UHFFFAOYSA-N
XLogP2.23
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.99
LogP ≤ 52.23
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-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
The IUPAC name of [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride (CID 71719513) is [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
The canonical SMILES for [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NKFCWFBFRRZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClNO3.ClH/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;1H.
What are the key properties of [3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride?
[3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride has a molecular weight of 325.99 g/mol, XLogP of 2.23, 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;hydrochloride is sourced from PubChem (CID 71719513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).