tris(propylamino) borate

C9H24BN3O3 — CID 18764149

IUPACtris(propylamino) borate
SMILESCCCNOB(ONCCC)ONCCC
InChIInChI=1S/C9H24BN3O3/c1-4-7-11-14-10(15-12-8-5-2)16-13-9-6-3/h11-13H,4-9H2,1-3H3
InChIKeyBWXQTUPLNGRKNS-UHFFFAOYSA-N
MW233.12 g/mol
LogP0.76
Rot. Bonds12

About tris(propylamino) borate

tris(propylamino) borate (PubChem CID 18764149) has the molecular formula C9H24BN3O3 and a molecular weight of 233.12 g/mol. Its IUPAC name is tris(propylamino) borate.

Molecular Properties

Compound Nametris(propylamino) borate
PubChem CID18764149
Molecular FormulaC9H24BN3O3
Molecular Weight233.12 g/mol
Exact Mass233.19
IUPAC Nametris(propylamino) borate
SMILESCCCNOB(ONCCC)ONCCC
InChIInChI=1S/C9H24BN3O3/c1-4-7-11-14-10(15-12-8-5-2)16-13-9-6-3/h11-13H,4-9H2,1-3H3
InChIKeyBWXQTUPLNGRKNS-UHFFFAOYSA-N
XLogP0.76
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 50.76
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(propylamino) borate?
The IUPAC name of tris(propylamino) borate (CID 18764149) is tris(propylamino) borate.
What is the SMILES notation for tris(propylamino) borate?
The canonical SMILES for tris(propylamino) borate is CCCNOB(ONCCC)ONCCC.
What is the InChIKey of tris(propylamino) borate?
The InChIKey is BWXQTUPLNGRKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H24BN3O3/c1-4-7-11-14-10(15-12-8-5-2)16-13-9-6-3/h11-13H,4-9H2,1-3H3.
What are the key properties of tris(propylamino) borate?
tris(propylamino) borate has a molecular weight of 233.12 g/mol, XLogP of 0.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propylamino) borate is sourced from PubChem (CID 18764149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).