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MFCD06245540 molecular structure
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tert-butyl N-[1-(2-aminophenyl)ethyl]carbamate

ChemBase ID: 73581
Molecular Formular: C13H20N2O2
Molecular Mass: 236.3101
Monoisotopic Mass: 236.15247789
SMILES and InChIs

SMILES:
Nc1ccccc1C(C)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1ccccc1N)C
InChI:
InChI=1S/C13H20N2O2/c1-9(10-7-5-6-8-11(10)14)15-12(16)17-13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
InChIKey:
AGRYXJXORFJLEB-UHFFFAOYSA-N

Cite this record

CBID:73581 http://www.chembase.cn/molecule-73581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[1-(2-aminophenyl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[1-(2-aminophenyl)ethyl]carbamate
Synonyms
[1-(2-Aminophenyl)ethyl]carbamic acid tert-butyl ester
tert-Butyl [1-(2-aminophenyl)ethyl]carbamate
MDL Number
MFCD06245540
PubChem SID
162038500
PubChem CID
2771820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01698 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.634087  H Acceptors
H Donor LogD (pH = 5.5) 2.1733537 
LogD (pH = 7.4) 2.178692  Log P 2.1787608 
Molar Refractivity 68.5236 cm3 Polarizability 26.255167 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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