tris(butylamino) borate

C12H30BN3O3 — CID 18764248

IUPACtris(butylamino) borate
SMILESCCCCNOB(ONCCCC)ONCCCC
InChIInChI=1S/C12H30BN3O3/c1-4-7-10-14-17-13(18-15-11-8-5-2)19-16-12-9-6-3/h14-16H,4-12H2,1-3H3
InChIKeyBXDBADMPRDFMJV-UHFFFAOYSA-N
MW275.20 g/mol
LogP1.94
Rot. Bonds15

About tris(butylamino) borate

tris(butylamino) borate (PubChem CID 18764248) has the molecular formula C12H30BN3O3 and a molecular weight of 275.20 g/mol. Its IUPAC name is tris(butylamino) borate.

Molecular Properties

Compound Nametris(butylamino) borate
PubChem CID18764248
Molecular FormulaC12H30BN3O3
Molecular Weight275.20 g/mol
Exact Mass275.24
IUPAC Nametris(butylamino) borate
SMILESCCCCNOB(ONCCCC)ONCCCC
InChIInChI=1S/C12H30BN3O3/c1-4-7-10-14-17-13(18-15-11-8-5-2)19-16-12-9-6-3/h14-16H,4-12H2,1-3H3
InChIKeyBXDBADMPRDFMJV-UHFFFAOYSA-N
XLogP1.94
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(butylamino) borate?
The IUPAC name of tris(butylamino) borate (CID 18764248) is tris(butylamino) borate.
What is the SMILES notation for tris(butylamino) borate?
The canonical SMILES for tris(butylamino) borate is CCCCNOB(ONCCCC)ONCCCC.
What is the InChIKey of tris(butylamino) borate?
The InChIKey is BXDBADMPRDFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30BN3O3/c1-4-7-10-14-17-13(18-15-11-8-5-2)19-16-12-9-6-3/h14-16H,4-12H2,1-3H3.
What are the key properties of tris(butylamino) borate?
tris(butylamino) borate has a molecular weight of 275.20 g/mol, XLogP of 1.94, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butylamino) borate is sourced from PubChem (CID 18764248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).