4,4-dimethyloxaboret-3-amine

C4H8BNO — CID 163270061

IUPAC4,4-dimethyloxaboret-3-amine
SMILESCC1(C)OB=C1N
InChIInChI=1S/C4H8BNO/c1-4(2)3(6)5-7-4/h6H2,1-2H3
InChIKeyKFTOLAASRWFOTM-UHFFFAOYSA-N
MW96.93 g/mol
LogP-0.50
Rot. Bonds

About 4,4-dimethyloxaboret-3-amine

4,4-dimethyloxaboret-3-amine (PubChem CID 163270061) has the molecular formula C4H8BNO and a molecular weight of 96.93 g/mol. Its IUPAC name is 4,4-dimethyloxaboret-3-amine.

Molecular Properties

Compound Name4,4-dimethyloxaboret-3-amine
PubChem CID163270061
Molecular FormulaC4H8BNO
Molecular Weight96.93 g/mol
Exact Mass97.07
IUPAC Name4,4-dimethyloxaboret-3-amine
SMILESCC1(C)OB=C1N
InChIInChI=1S/C4H8BNO/c1-4(2)3(6)5-7-4/h6H2,1-2H3
InChIKeyKFTOLAASRWFOTM-UHFFFAOYSA-N
XLogP-0.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.93
LogP ≤ 5-0.50
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 4,4-dimethyloxaboret-3-amine?
The IUPAC name of 4,4-dimethyloxaboret-3-amine (CID 163270061) is 4,4-dimethyloxaboret-3-amine.
What is the SMILES notation for 4,4-dimethyloxaboret-3-amine?
The canonical SMILES for 4,4-dimethyloxaboret-3-amine is CC1(C)OB=C1N.
What is the InChIKey of 4,4-dimethyloxaboret-3-amine?
The InChIKey is KFTOLAASRWFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BNO/c1-4(2)3(6)5-7-4/h6H2,1-2H3.
What are the key properties of 4,4-dimethyloxaboret-3-amine?
4,4-dimethyloxaboret-3-amine has a molecular weight of 96.93 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxaboret-3-amine is sourced from PubChem (CID 163270061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).