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

C10H13BClNO4 — CID 133080621

IUPAC2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
SMILESNC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21
InChIInChI=1S/C10H13BClNO4/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/t8-/m1/s1
InChIKeyDJUOWOXTPXUHDQ-MRVPVSSYSA-N
MW257.48 g/mol
LogP-0.57
Rot. Bonds4

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

2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol (PubChem CID 133080621) has the molecular formula C10H13BClNO4 and a molecular weight of 257.48 g/mol. Its IUPAC name is 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
PubChem CID133080621
Molecular FormulaC10H13BClNO4
Molecular Weight257.48 g/mol
Exact Mass257.06
IUPAC Name2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
SMILESNC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21
InChIInChI=1S/C10H13BClNO4/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/t8-/m1/s1
InChIKeyDJUOWOXTPXUHDQ-MRVPVSSYSA-N
XLogP-0.57
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.48
LogP ≤ 5-0.57
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

Epetraborole
CID 46836890
Ganfeborole (hydrochloride)
CID 134691736
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

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?
The IUPAC name of 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol (CID 133080621) is 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol is 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?
The InChIKey is DJUOWOXTPXUHDQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13BClNO4/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/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?
2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol has a molecular weight of 257.48 g/mol, XLogP of -0.57, 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 is sourced from PubChem (CID 133080621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).