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162104837 molecular structure
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tert-butyl N-[2-(2-bromophenyl)propan-2-yl]carbamate

ChemBase ID: 90672
Molecular Formular: C14H20BrNO2
Molecular Mass: 314.2181
Monoisotopic Mass: 313.06774089
SMILES and InChIs

SMILES:
Brc1c(cccc1)C(NC(=O)OC(C)(C)C)(C)C
Canonical SMILES:
O=C(NC(c1ccccc1Br)(C)C)OC(C)(C)C
InChI:
InChI=1S/C14H20BrNO2/c1-13(2,3)18-12(17)16-14(4,5)10-8-6-7-9-11(10)15/h6-9H,1-5H3,(H,16,17)
InChIKey:
BJONNZPKPGMVOY-UHFFFAOYSA-N

Cite this record

CBID:90672 http://www.chembase.cn/molecule-90672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(2-bromophenyl)propan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(2-bromophenyl)propan-2-yl]carbamate
Synonyms
2-(2-Bromophenyl)propan-2-amine, N-BOC protected
tert-Butyl [2-(2-bromophenyl)prop-2-yl]carbamate
2-Bromo-alpha,alpha-dimethylbenzylamine, N-BOC protected
PubChem SID
162104837
PubChem CID
53256950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61237 external link Add to cart Please log in.
Data Source Data ID
PubChem 53256950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.393805  H Acceptors
H Donor LogD (pH = 5.5) 4.057016 
LogD (pH = 7.4) 4.0570154  Log P 4.057016 
Molar Refractivity 76.0842 cm3 Polarizability 29.713518 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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