Home > Compound List > Compound details
1029439-56-2 molecular structure
click picture or here to close

N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline

ChemBase ID: 296586
Molecular Formular: C19H24BNO2
Molecular Mass: 309.21036
Monoisotopic Mass: 309.19000941
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNc1ccccc1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)CNc1ccccc1
InChI:
InChI=1S/C19H24BNO2/c1-18(2)19(3,4)23-20(22-18)16-12-10-15(11-13-16)14-21-17-8-6-5-7-9-17/h5-13,21H,14H2,1-4H3
InChIKey:
KNYGNGFJIPTYBJ-UHFFFAOYSA-N

Cite this record

CBID:296586 http://www.chembase.cn/molecule-296586.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline
IUPAC Traditional name
N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline
Synonyms
4-(Phenylaminomethyl)phenylboronic acid pinacol ester
N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)]benzyl]aniline
4-(Phenylaminomethyl)benzeneboronic acid pinacol ester
4-(N-PHENYLAMINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER
4-(苯基氨甲基)苯硼酸频哪酯
CAS Number
1029439-56-2
MDL Number
MFCD06795652
PubChem SID
180682117
PubChem CID
17750276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.239655  LogD (pH = 7.4) 5.2507567 
Log P 5.2509  Molar Refractivity 90.5195 cm3
Polarizability 36.60828 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-117°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle