N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine

C16H18B2N2O2 — CID 156822850

IUPACN,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
SMILESc1ccc2c(c1)COB2NCCNB1OCc2ccccc21
InChIInChI=1S/C16H18B2N2O2/c1-3-7-15-13(5-1)11-21-17(15)19-9-10-20-18-16-8-4-2-6-14(16)12-22-18/h1-8,19-20H,9-12H2
InChIKeyCMXSTXBQTPVLER-UHFFFAOYSA-N
MW291.96 g/mol
LogP0.02
Rot. Bonds5

About N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine

N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine (PubChem CID 156822850) has the molecular formula C16H18B2N2O2 and a molecular weight of 291.96 g/mol. Its IUPAC name is N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
PubChem CID156822850
Molecular FormulaC16H18B2N2O2
Molecular Weight291.96 g/mol
Exact Mass292.16
IUPAC NameN,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
SMILESc1ccc2c(c1)COB2NCCNB1OCc2ccccc21
InChIInChI=1S/C16H18B2N2O2/c1-3-7-15-13(5-1)11-21-17(15)19-9-10-20-18-16-8-4-2-6-14(16)12-22-18/h1-8,19-20H,9-12H2
InChIKeyCMXSTXBQTPVLER-UHFFFAOYSA-N
XLogP0.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.96
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768
1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
CID 89495645
1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol
CID 90145687
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
CID 177418930
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
CID 59855523
3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine (CID 156822850) is N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine is c1ccc2c(c1)COB2NCCNB1OCc2ccccc21.
What is the InChIKey of N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine?
The InChIKey is CMXSTXBQTPVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18B2N2O2/c1-3-7-15-13(5-1)11-21-17(15)19-9-10-20-18-16-8-4-2-6-14(16)12-22-18/h1-8,19-20H,9-12H2.
What are the key properties of N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine?
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine has a molecular weight of 291.96 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 156822850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).