2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)

C12H32BN3O2 — CID 172807309

IUPAC2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)
SMILESCCCCB1OCCNCCO1.CNC.CNC
InChIInChI=1S/C8H18BNO2.2C2H7N/c1-2-3-4-9-11-7-5-10-6-8-12-9;2*1-3-2/h10H,2-8H2,1H3;2*3H,1-2H3
InChIKeyRROYCLJZYVIGPM-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.58
Rot. Bonds3

About 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)

2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine) (PubChem CID 172807309) has the molecular formula C12H32BN3O2 and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine).

Molecular Properties

Compound Name2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)
PubChem CID172807309
Molecular FormulaC12H32BN3O2
Molecular Weight261.22 g/mol
Exact Mass261.26
IUPAC Name2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)
SMILESCCCCB1OCCNCCO1.CNC.CNC
InChIInChI=1S/C8H18BNO2.2C2H7N/c1-2-3-4-9-11-7-5-10-6-8-12-9;2*1-3-2/h10H,2-8H2,1H3;2*3H,1-2H3
InChIKeyRROYCLJZYVIGPM-UHFFFAOYSA-N
XLogP0.58
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)?
The IUPAC name of 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine) (CID 172807309) is 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine).
What is the SMILES notation for 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)?
The canonical SMILES for 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine) is CCCCB1OCCNCCO1.CNC.CNC.
What is the InChIKey of 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)?
The InChIKey is RROYCLJZYVIGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BNO2.2C2H7N/c1-2-3-4-9-11-7-5-10-6-8-12-9;2*1-3-2/h10H,2-8H2,1H3;2*3H,1-2H3.
What are the key properties of 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)?
2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine) has a molecular weight of 261.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine) is sourced from PubChem (CID 172807309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).