1-methoxyborolan-3-amine

C5H12BNO — CID 145409930

IUPAC1-methoxyborolan-3-amine
SMILESCOB1CCC(N)C1
InChIInChI=1S/C5H12BNO/c1-8-6-3-2-5(7)4-6/h5H,2-4,7H2,1H3
InChIKeyPUGMUFOIJUZKEA-UHFFFAOYSA-N
MW112.97 g/mol
LogP0.36
Rot. Bonds1

About 1-methoxyborolan-3-amine

1-methoxyborolan-3-amine (PubChem CID 145409930) has the molecular formula C5H12BNO and a molecular weight of 112.97 g/mol. Its IUPAC name is 1-methoxyborolan-3-amine.

Molecular Properties

Compound Name1-methoxyborolan-3-amine
PubChem CID145409930
Molecular FormulaC5H12BNO
Molecular Weight112.97 g/mol
Exact Mass113.10
IUPAC Name1-methoxyborolan-3-amine
SMILESCOB1CCC(N)C1
InChIInChI=1S/C5H12BNO/c1-8-6-3-2-5(7)4-6/h5H,2-4,7H2,1H3
InChIKeyPUGMUFOIJUZKEA-UHFFFAOYSA-N
XLogP0.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.97
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyborolan-3-amine?
The IUPAC name of 1-methoxyborolan-3-amine (CID 145409930) is 1-methoxyborolan-3-amine.
What is the SMILES notation for 1-methoxyborolan-3-amine?
The canonical SMILES for 1-methoxyborolan-3-amine is COB1CCC(N)C1.
What is the InChIKey of 1-methoxyborolan-3-amine?
The InChIKey is PUGMUFOIJUZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO/c1-8-6-3-2-5(7)4-6/h5H,2-4,7H2,1H3.
What are the key properties of 1-methoxyborolan-3-amine?
1-methoxyborolan-3-amine has a molecular weight of 112.97 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyborolan-3-amine is sourced from PubChem (CID 145409930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).