N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine

C19H36B2N2 — CID 544881

IUPACN,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine
SMILESCN(CCNB1C2CCCC1CCC2)B1C2CCCC1CCC2
InChIInChI=1S/C19H36B2N2/c1-23(21-18-10-4-11-19(21)13-5-12-18)15-14-22-20-16-6-2-7-17(20)9-3-8-16/h16-19,22H,2-15H2,1H3
InChIKeyKSMMHYBXYVAIME-UHFFFAOYSA-N
MW314.13 g/mol
LogP4.71
Rot. Bonds5

About N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine

N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine (PubChem CID 544881) has the molecular formula C19H36B2N2 and a molecular weight of 314.13 g/mol. Its IUPAC name is N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine
PubChem CID544881
Molecular FormulaC19H36B2N2
Molecular Weight314.13 g/mol
Exact Mass314.31
IUPAC NameN,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine
SMILESCN(CCNB1C2CCCC1CCC2)B1C2CCCC1CCC2
InChIInChI=1S/C19H36B2N2/c1-23(21-18-10-4-11-19(21)13-5-12-18)15-14-22-20-16-6-2-7-17(20)9-3-8-16/h16-19,22H,2-15H2,1H3
InChIKeyKSMMHYBXYVAIME-UHFFFAOYSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

N-tert-butyl-9-borabicyclo[3.3.1]nonan-9-amine
CID 601122
N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 61387268
N',N'-dimethyl-N-[(1R,2S)-2-methylcyclopentyl]propane-1,3-diamine
CID 96923135
1-methyl-2-[[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]methyl]cyclopentane
CID 106088303
N,N-dimethyl-1-[(1S,2R)-2-methylcyclopentyl]methanamine
CID 167145219
N-[2-[cyclopentyl(methyl)amino]ethyl]ethanesulfonamide
CID 63373682
N,N'-dicyclopentyl-N'-methylethane-1,2-diamine
CID 60850716
N'-cyclobutyl-N'-ethyl-N-methylethane-1,2-diamine;ethane
CID 142444471
N-(cyclobutylmethyl)-N-methyl-2-(methylamino)ethanesulfonamide
CID 62854210
N'-cyclopropyl-N'-methyl-N-propan-2-ylpropane-1,3-diamine
CID 60852014
2-[4-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]-N,N-dimethylethanamine
CID 101143829
N'-cyclopentyl-N'-methyl-N-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 106547137

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine?
The IUPAC name of N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine (CID 544881) is N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine is CN(CCNB1C2CCCC1CCC2)B1C2CCCC1CCC2.
What is the InChIKey of N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine?
The InChIKey is KSMMHYBXYVAIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36B2N2/c1-23(21-18-10-4-11-19(21)13-5-12-18)15-14-22-20-16-6-2-7-17(20)9-3-8-16/h16-19,22H,2-15H2,1H3.
What are the key properties of N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine?
N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine has a molecular weight of 314.13 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(9-borabicyclo[3.3.1]nonan-9-yl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 544881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).