1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one

C12H16BNO3 — CID 59582694

IUPAC1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
SMILESCB1O[C@H](CN)c2cccc(OCC(C)=O)c21
InChIInChI=1S/C12H16BNO3/c1-8(15)7-16-10-5-3-4-9-11(6-14)17-13(2)12(9)10/h3-5,11H,6-7,14H2,1-2H3/t11-/m1/s1
InChIKeyCLOFYDQOKQCUJN-LLVKDONJSA-N
MW233.08 g/mol
LogP0.51
Rot. Bonds4

About 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one

1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one (PubChem CID 59582694) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one.

Molecular Properties

Compound Name1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
PubChem CID59582694
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
SMILESCB1O[C@H](CN)c2cccc(OCC(C)=O)c21
InChIInChI=1S/C12H16BNO3/c1-8(15)7-16-10-5-3-4-9-11(6-14)17-13(2)12(9)10/h3-5,11H,6-7,14H2,1-2H3/t11-/m1/s1
InChIKeyCLOFYDQOKQCUJN-LLVKDONJSA-N
XLogP0.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Epetraborole
CID 46836890
Epetraborole hydrochloride
CID 52918389
[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
CID 66695355
[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
CID 66695377
2-Methoxy-2-(3-methoxyphenyl)ethan-1-amine hydrochloride
CID 211810
3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid;hydrochloride
CID 118753285
2-(3-Propoxyphenyl)ethan-1-amine
CID 15205618
2-(3-Nonoxyphenyl)ethanamine
CID 63421244
3-(3-(4-Methoxybutoxy)phenyl)propan-1-amine
CID 58027625
2-(3-Ethoxyphenyl)ethan-1-amine
CID 2758765
2-(3-Ethoxyphenyl)ethan-1-amine hydrochloride
CID 73012212
3-[[(3S)-3-(amino(114C)methyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
CID 118753311

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one?
The IUPAC name of 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one (CID 59582694) is 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one.
What is the SMILES notation for 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one?
The canonical SMILES for 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one is CB1O[C@H](CN)c2cccc(OCC(C)=O)c21.
What is the InChIKey of 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one?
The InChIKey is CLOFYDQOKQCUJN-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-8(15)7-16-10-5-3-4-9-11(6-14)17-13(2)12(9)10/h3-5,11H,6-7,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one?
1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one has a molecular weight of 233.08 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one is sourced from PubChem (CID 59582694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).