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162104784 molecular structure
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tert-butyl N-[2-(3-chlorophenyl)propan-2-yl]carbamate

ChemBase ID: 90660
Molecular Formular: C14H20ClNO2
Molecular Mass: 269.7671
Monoisotopic Mass: 269.11825657
SMILES and InChIs

SMILES:
Clc1cc(ccc1)C(C)(C)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(NC(c1cccc(c1)Cl)(C)C)OC(C)(C)C
InChI:
InChI=1S/C14H20ClNO2/c1-13(2,3)18-12(17)16-14(4,5)10-7-6-8-11(15)9-10/h6-9H,1-5H3,(H,16,17)
InChIKey:
MJHKRCWQUZNZAC-UHFFFAOYSA-N

Cite this record

CBID:90660 http://www.chembase.cn/molecule-90660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(3-chlorophenyl)propan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(3-chlorophenyl)propan-2-yl]carbamate
Synonyms
2-(3-Chlorophenyl)propan-2-amine, N-BOC protected
tert-Butyl [2-(3-chlorophenyl)prop-2-yl]carbamate
3-Chloro-alpha,alpha-dimethylbenzylamine, N-BOC protected
PubChem SID
162104784
PubChem CID
53256942

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR61223 external link Add to cart Please log in.
Data Source Data ID
PubChem 53256942 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.475177  H Acceptors
H Donor LogD (pH = 5.5) 3.892308 
LogD (pH = 7.4) 3.8923078  Log P 3.892308 
Molar Refractivity 73.2662 cm3 Polarizability 28.823868 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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