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840521-76-8 molecular structure
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N-[2-(dimethylamino)ethyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

ChemBase ID: 71315
Molecular Formular: C17H27BN2O3
Molecular Mass: 318.21888
Monoisotopic Mass: 318.21147313
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)NCCN(C)C)ccc1
Canonical SMILES:
CN(CCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-8-13(12-14)15(21)19-10-11-20(5)6/h7-9,12H,10-11H2,1-6H3,(H,19,21)
InChIKey:
KQUHTIHQDGBEMM-UHFFFAOYSA-N

Cite this record

CBID:71315 http://www.chembase.cn/molecule-71315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(dimethylamino)ethyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
IUPAC Traditional name
N-[2-(dimethylamino)ethyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
Synonyms
N-[2-(N',N'-Dimethylamino)ethyl]benzamide-3-boronic acid, pinacol ester
N-(2-DIMETHYLAMINOETHYL)-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE
CAS Number
840521-76-8
MDL Number
MFCD05865086
PubChem SID
162036905
PubChem CID
2758502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.480954  H Acceptors
H Donor LogD (pH = 5.5) -0.16964062 
LogD (pH = 7.4) 1.6369832  Log P 2.7771 
Molar Refractivity 87.7073 cm3 Polarizability 35.721806 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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