3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine

C7H14BNO2 — CID 142413047

IUPAC3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine
SMILESNCB1OC2CCCCC2O1
InChIInChI=1S/C7H14BNO2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h6-7H,1-5,9H2
InChIKeyLSTUTTQPXWVVCY-UHFFFAOYSA-N
MW155.01 g/mol
LogP0.33
Rot. Bonds1

About 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine

3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine (PubChem CID 142413047) has the molecular formula C7H14BNO2 and a molecular weight of 155.01 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine
PubChem CID142413047
Molecular FormulaC7H14BNO2
Molecular Weight155.01 g/mol
Exact Mass155.11
IUPAC Name3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine
SMILESNCB1OC2CCCCC2O1
InChIInChI=1S/C7H14BNO2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h6-7H,1-5,9H2
InChIKeyLSTUTTQPXWVVCY-UHFFFAOYSA-N
XLogP0.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.01
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ylmethylazanium;2-methylpropane;propane
CID 142418318
[(E)-3-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-yl)prop-1-enyl]-trimethylsilane
CID 168948880
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole
CID 156682327
2-cycloheptatriacontylethanamine
CID 70967764
[1-(cyclopentylmethyl)cyclopropyl]methanamine
CID 66024631
3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
CID 586626
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
sodium;hydride;7-oxabicyclo[4.1.0]heptane
CID 173104764

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine (CID 142413047) is 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine is NCB1OC2CCCCC2O1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine?
The InChIKey is LSTUTTQPXWVVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BNO2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h6-7H,1-5,9H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine?
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine has a molecular weight of 155.01 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-ylmethanamine is sourced from PubChem (CID 142413047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).