N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine

C11H16BNO2 — CID 149205156

IUPACN-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine
SMILESCNCCOB1OCc2cc(C)ccc21
InChIInChI=1S/C11H16BNO2/c1-9-3-4-11-10(7-9)8-15-12(11)14-6-5-13-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyXFLNXZRLAHYLAK-UHFFFAOYSA-N
MW205.07 g/mol
LogP0.46
Rot. Bonds4

About N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine

N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine (PubChem CID 149205156) has the molecular formula C11H16BNO2 and a molecular weight of 205.07 g/mol. Its IUPAC name is N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine
PubChem CID149205156
Molecular FormulaC11H16BNO2
Molecular Weight205.07 g/mol
Exact Mass205.13
IUPAC NameN-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine
SMILESCNCCOB1OCc2cc(C)ccc21
InChIInChI=1S/C11H16BNO2/c1-9-3-4-11-10(7-9)8-15-12(11)14-6-5-13-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyXFLNXZRLAHYLAK-UHFFFAOYSA-N
XLogP0.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
3-(5-methyl-3H-2,1-benzoxaborol-1-yl)pyridine
CID 143028148
1-(2,5-dimethylphenyl)-N-methylmethanamine;ethane
CID 142925583
4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline
CID 157368975
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
CID 24831187
N'-[(2,5-dimethylphenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202005
1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 55131213
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
N-methyl-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 142067783
N-methyl-2-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanamine
CID 83883221
2-aminobutan-1-ol;1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine;5-chloro-1-hydroxy-3H-2,1-benzoxaborole
CID 159346113

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine?
The IUPAC name of N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine (CID 149205156) is N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine.
What is the SMILES notation for N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine?
The canonical SMILES for N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine is CNCCOB1OCc2cc(C)ccc21.
What is the InChIKey of N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine?
The InChIKey is XFLNXZRLAHYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2/c1-9-3-4-11-10(7-9)8-15-12(11)14-6-5-13-2/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine?
N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine has a molecular weight of 205.07 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine is sourced from PubChem (CID 149205156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).