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54159-18-1 molecular structure
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ethyl 2-(benzylamino)propanoate

ChemBase ID: 81107
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
N(C(C(=O)OCC)C)Cc1ccccc1
Canonical SMILES:
CCOC(=O)C(NCc1ccccc1)C
InChI:
InChI=1S/C12H17NO2/c1-3-15-12(14)10(2)13-9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3
InChIKey:
QDBFFNIUCGDMQN-UHFFFAOYSA-N

Cite this record

CBID:81107 http://www.chembase.cn/molecule-81107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(benzylamino)propanoate
IUPAC Traditional name
ethyl 2-(benzylamino)propanoate
Synonyms
Ethyl 2-(benzylamino)propanoate
CAS Number
54159-18-1
MDL Number
MFCD00026881
PubChem SID
162068226
PubChem CID
222273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 222273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4613392  LogD (pH = 7.4) 2.0640411 
Log P 2.0810442  Molar Refractivity 59.4022 cm3
Polarizability 23.666653 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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