1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine

C11H16BNO2 — CID 89495645

IUPAC1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
SMILESCC(C)(N)COB1OCc2ccccc21
InChIInChI=1S/C11H16BNO2/c1-11(2,13)8-15-12-10-6-4-3-5-9(10)7-14-12/h3-6H,7-8,13H2,1-2H3
InChIKeyYEYNDNIHPWHLOY-UHFFFAOYSA-N
MW205.07 g/mol
LogP0.67
Rot. Bonds3

About 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine

1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine (PubChem CID 89495645) has the molecular formula C11H16BNO2 and a molecular weight of 205.07 g/mol. Its IUPAC name is 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
PubChem CID89495645
Molecular FormulaC11H16BNO2
Molecular Weight205.07 g/mol
Exact Mass205.13
IUPAC Name1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
SMILESCC(C)(N)COB1OCc2ccccc21
InChIInChI=1S/C11H16BNO2/c1-11(2,13)8-15-12-10-6-4-3-5-9(10)7-14-12/h3-6H,7-8,13H2,1-2H3
InChIKeyYEYNDNIHPWHLOY-UHFFFAOYSA-N
XLogP0.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
CID 177418930
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
1-(4-ethylidene-3-prop-2-ynylideneoxaborolan-2-yl)oxy-2-methylpropan-2-amine
CID 123463708
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
CID 123892176
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
N-methyl-2-[(5-methyl-3H-2,1-benzoxaborol-1-yl)oxy]ethanamine
CID 149205156
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762

Frequently Asked Questions

What is the IUPAC name of 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine?
The IUPAC name of 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine (CID 89495645) is 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine?
The canonical SMILES for 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine is CC(C)(N)COB1OCc2ccccc21.
What is the InChIKey of 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine?
The InChIKey is YEYNDNIHPWHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2/c1-11(2,13)8-15-12-10-6-4-3-5-9(10)7-14-12/h3-6H,7-8,13H2,1-2H3.
What are the key properties of 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine?
1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine has a molecular weight of 205.07 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine is sourced from PubChem (CID 89495645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).