2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride

C10H14BCl2NO4 — CID 134691736

IUPAC2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride
SMILESCl.NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21
InChIInChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1
InChIKeyFUOKBESTQMGROA-DDWIOCJRSA-N
MW293.94 g/mol
LogP-0.15
Rot. Bonds4

About 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride

2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride (PubChem CID 134691736) has the molecular formula C10H14BCl2NO4 and a molecular weight of 293.94 g/mol. Its IUPAC name is 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride
PubChem CID134691736
Molecular FormulaC10H14BCl2NO4
Molecular Weight293.94 g/mol
Exact Mass293.04
IUPAC Name2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride
SMILESCl.NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21
InChIInChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1
InChIKeyFUOKBESTQMGROA-DDWIOCJRSA-N
XLogP-0.15
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ganfeborole
CID 133080621
Epetraborole hydrochloride
CID 52918389
1-Amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 3387132
LeuRS-IN-1 hydrochloride
CID 56944651
[(3S)-7-butoxy-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride
CID 137631346
[(3S)-4-chloro-1-hydroxy-7-methoxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride
CID 137632459
3-(aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol hydrochloride
CID 137635024
3-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
CID 137635060
3-(aminomethyl)-4-chloro-7-phenethoxybenzo[c][1,2]oxaborol-1(3H)-ol hydrochloride
CID 137635573
3-(aminomethyl)-4-chloro-7-phenoxybenzo[c][1,2]oxaborol-1(3H)-ol hydrochloride
CID 137643968
(4-chloro-1-hydroxy-7,8-dihydro-3H-oxaborolo[4,3-h][1,4]benzodioxin-3-yl)methanamine;hydrochloride
CID 137645184
[4-chloro-7-(2,2-difluoroethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;hydrochloride
CID 137650701

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride?
The IUPAC name of 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride (CID 134691736) is 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride?
The canonical SMILES for 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride is Cl.NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21.
What is the InChIKey of 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride?
The InChIKey is FUOKBESTQMGROA-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1.
What are the key properties of 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride?
2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride has a molecular weight of 293.94 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride is sourced from PubChem (CID 134691736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).