N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine

C20H17B2NO4 — CID 101399286

IUPACN-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine
SMILESCCc1ccc(N(B2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1
InChIInChI=1S/C20H17B2NO4/c1-2-15-11-13-16(14-12-15)23(21-24-17-7-3-4-8-18(17)25-21)22-26-19-9-5-6-10-20(19)27-22/h3-14H,2H2,1H3
InChIKeyMAQCUXPQFUCZJQ-UHFFFAOYSA-N
MW356.98 g/mol
LogP3.97
Rot. Bonds4

About N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine

N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine (PubChem CID 101399286) has the molecular formula C20H17B2NO4 and a molecular weight of 356.98 g/mol. Its IUPAC name is N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine
PubChem CID101399286
Molecular FormulaC20H17B2NO4
Molecular Weight356.98 g/mol
Exact Mass357.13
IUPAC NameN-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine
SMILESCCc1ccc(N(B2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1
InChIInChI=1S/C20H17B2NO4/c1-2-15-11-13-16(14-12-15)23(21-24-17-7-3-4-8-18(17)25-21)22-26-19-9-5-6-10-20(19)27-22/h3-14H,2H2,1H3
InChIKeyMAQCUXPQFUCZJQ-UHFFFAOYSA-N
XLogP3.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
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 N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine (CID 101399286) is N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine is CCc1ccc(N(B2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1.
What is the InChIKey of N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine?
The InChIKey is MAQCUXPQFUCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17B2NO4/c1-2-15-11-13-16(14-12-15)23(21-24-17-7-3-4-8-18(17)25-21)22-26-19-9-5-6-10-20(19)27-22/h3-14H,2H2,1H3.
What are the key properties of N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine?
N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine has a molecular weight of 356.98 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 101399286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).