3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane

C14H33BNO2+ — CID 142418318

IUPAC3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane
SMILESCC(C)C.CCC.[NH3+]CB1OC2CCCCC2O1
InChIInChI=1S/C7H14BNO2.C4H10.C3H8/c9-5-8-10-6-3-1-2-4-7(6)11-8;1-4(2)3;1-3-2/h6-7H,1-5,9H2;4H,1-3H3;3H2,1-2H3/p+1
InChIKeyNVHDZJRVJZKSRM-UHFFFAOYSA-O
MW258.23 g/mol
LogP2.69
Rot. Bonds1

About 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane

3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane (PubChem CID 142418318) has the molecular formula C14H33BNO2+ and a molecular weight of 258.23 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane
PubChem CID142418318
Molecular FormulaC14H33BNO2+
Molecular Weight258.23 g/mol
Exact Mass258.26
IUPAC Name3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane
SMILESCC(C)C.CCC.[NH3+]CB1OC2CCCCC2O1
InChIInChI=1S/C7H14BNO2.C4H10.C3H8/c9-5-8-10-6-3-1-2-4-7(6)11-8;1-4(2)3;1-3-2/h6-7H,1-5,9H2;4H,1-3H3;3H2,1-2H3/p+1
InChIKeyNVHDZJRVJZKSRM-UHFFFAOYSA-O
XLogP2.69
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine
CID 142413047
[(E)-3-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-yl)prop-1-enyl]-trimethylsilane
CID 168948880
ethane;2-methylpropane;8-oxabicyclo[5.1.0]octane
CID 159343049
propane;propan-2-ylcyclopentane
CID 91615250
butane;methylcyclobutane;methylcyclopropane;2-methylpropane;propane
CID 160734051
2-[1-chloro-2-(3-ethylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
CID 123564454
2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole
CID 575150
butane;cyclopentane;cyclopropane;2-methylpropane;propane
CID 173325576
cyclohexane-1,2-diol;ethane;propane
CID 143149782
(4R,5R)-2-[(2R)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 101234279
(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole
CID 156682327
2-propan-2-yl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 177293546

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane?
The IUPAC name of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane (CID 142418318) is 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane is CC(C)C.CCC.[NH3+]CB1OC2CCCCC2O1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane?
The InChIKey is NVHDZJRVJZKSRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14BNO2.C4H10.C3H8/c9-5-8-10-6-3-1-2-4-7(6)11-8;1-4(2)3;1-3-2/h6-7H,1-5,9H2;4H,1-3H3;3H2,1-2H3/p+1.
What are the key properties of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane?
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane has a molecular weight of 258.23 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane is sourced from PubChem (CID 142418318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).