N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine

C12H22BNO2 — CID 175900624

IUPACN-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
SMILESCCNB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C12H22BNO2/c1-5-14-13-15-10-7-8-6-9(11(8,2)3)12(10,4)16-13/h8-10,14H,5-7H2,1-4H3
InChIKeyNRJBYKTZYKWPMP-UHFFFAOYSA-N
MW223.12 g/mol
LogP1.82
Rot. Bonds2

About N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine

N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine (PubChem CID 175900624) has the molecular formula C12H22BNO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine.

Molecular Properties

Compound NameN-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
PubChem CID175900624
Molecular FormulaC12H22BNO2
Molecular Weight223.12 g/mol
Exact Mass223.17
IUPAC NameN-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
SMILESCCNB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C12H22BNO2/c1-5-14-13-15-10-7-8-6-9(11(8,2)3)12(10,4)16-13/h8-10,14H,5-7H2,1-4H3
InChIKeyNRJBYKTZYKWPMP-UHFFFAOYSA-N
XLogP1.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine with MolForge

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Related Compounds

(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842229
(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 88912000
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1R,2R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 91667149
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 90165197

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
The IUPAC name of N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine (CID 175900624) is N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine.
What is the SMILES notation for N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
The canonical SMILES for N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine is CCNB1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
The InChIKey is NRJBYKTZYKWPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2/c1-5-14-13-15-10-7-8-6-9(11(8,2)3)12(10,4)16-13/h8-10,14H,5-7H2,1-4H3.
What are the key properties of N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine?
N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine has a molecular weight of 223.12 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine is sourced from PubChem (CID 175900624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).