2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

C21H28BNO3 — CID 142595831

IUPAC2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCNC(Cc1coc2ccccc12)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C21H28BNO3/c1-20(2)14-10-17(20)21(3)18(11-14)25-22(26-21)19(23-4)9-13-12-24-16-8-6-5-7-15(13)16/h5-8,12,14,17-19,23H,9-11H2,1-4H3/t14?,17?,18-,19?,21+/m1/s1
InChIKeyIDGRIULOGWMTSP-SZLMPCFRSA-N
MW353.27 g/mol
LogP3.83
Rot. Bonds4

About 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 142595831) has the molecular formula C21H28BNO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID142595831
Molecular FormulaC21H28BNO3
Molecular Weight353.27 g/mol
Exact Mass353.22
IUPAC Name2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCNC(Cc1coc2ccccc12)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C21H28BNO3/c1-20(2)14-10-17(20)21(3)18(11-14)25-22(26-21)19(23-4)9-13-12-24-16-8-6-5-7-15(13)16/h5-8,12,14,17-19,23H,9-11H2,1-4H3/t14?,17?,18-,19?,21+/m1/s1
InChIKeyIDGRIULOGWMTSP-SZLMPCFRSA-N
XLogP3.83
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine with MolForge

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Related Compounds

2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701
(2S,6S)-4-[2-(1-benzofuran-3-yl)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 129317976
cyclohexyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 158622928
2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 145054165
N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide
CID 174046943
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide
CID 164899450
1-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;(1S,2R,4R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 158089562
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide
CID 156806248
(7-prop-2-enoyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 155607062
tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 158635522
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide
CID 166523968

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 142595831) is 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is CNC(Cc1coc2ccccc12)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1.
What is the InChIKey of 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is IDGRIULOGWMTSP-SZLMPCFRSA-N. The full InChI is InChI=1S/C21H28BNO3/c1-20(2)14-10-17(20)21(3)18(11-14)25-22(26-21)19(23-4)9-13-12-24-16-8-6-5-7-15(13)16/h5-8,12,14,17-19,23H,9-11H2,1-4H3/t14?,17?,18-,19?,21+/m1/s1.
What are the key properties of 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 353.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 142595831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).