N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine

C22H20B2N2O6 — CID 102304693

IUPACN-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
SMILESO=[N+]([O-])c1ccc(CN(CCCB2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1
InChIInChI=1S/C22H20B2N2O6/c27-26(28)18-12-10-17(11-13-18)16-25(24-31-21-8-3-4-9-22(21)32-24)15-5-14-23-29-19-6-1-2-7-20(19)30-23/h1-4,6-13H,5,14-16H2
InChIKeyOFOOGOGRJYJHTE-UHFFFAOYSA-N
MW430.03 g/mol
LogP4.20
Rot. Bonds8

About N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine

N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine (PubChem CID 102304693) has the molecular formula C22H20B2N2O6 and a molecular weight of 430.03 g/mol. Its IUPAC name is N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
PubChem CID102304693
Molecular FormulaC22H20B2N2O6
Molecular Weight430.03 g/mol
Exact Mass430.15
IUPAC NameN-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
SMILESO=[N+]([O-])c1ccc(CN(CCCB2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1
InChIInChI=1S/C22H20B2N2O6/c27-26(28)18-12-10-17(11-13-18)16-25(24-31-21-8-3-4-9-22(21)32-24)15-5-14-23-29-19-6-1-2-7-20(19)30-23/h1-4,6-13H,5,14-16H2
InChIKeyOFOOGOGRJYJHTE-UHFFFAOYSA-N
XLogP4.20
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.03
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-[4-(trifluoromethyl)phenyl]-1,3,2-benzodioxaborol-2-amine
CID 100921234
N-[[2-(5-nitro-1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 44130186
N-[2-(1,3,2-benzodioxaborol-2-yl)-1-phenylethyl]-N-phenyl-1,3,2-benzodioxaborol-2-amine
CID 100921232
N-(1,3,2-benzodioxaborol-2-yl)-N-(4-ethylphenyl)-1,3,2-benzodioxaborol-2-amine
CID 101399286
N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
CID 102304694
N-[3,3-bis(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
CID 102304695
N-[(4-nitrophenyl)methyl]-N-propyl-1,3,2-benzodioxaborol-2-amine
CID 102304697

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine (CID 102304693) is N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine is O=[N+]([O-])c1ccc(CN(CCCB2Oc3ccccc3O2)B2Oc3ccccc3O2)cc1.
What is the InChIKey of N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The InChIKey is OFOOGOGRJYJHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20B2N2O6/c27-26(28)18-12-10-17(11-13-18)16-25(24-31-21-8-3-4-9-22(21)32-24)15-5-14-23-29-19-6-1-2-7-20(19)30-23/h1-4,6-13H,5,14-16H2.
What are the key properties of N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine has a molecular weight of 430.03 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 102304693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).