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42792-67-6 molecular structure
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methyl 3-[(1-phenylethyl)amino]propanoate

ChemBase ID: 24339
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
C(=O)(CCNC(c1ccccc1)C)OC
Canonical SMILES:
COC(=O)CCNC(c1ccccc1)C
InChI:
InChI=1S/C12H17NO2/c1-10(11-6-4-3-5-7-11)13-9-8-12(14)15-2/h3-7,10,13H,8-9H2,1-2H3
InChIKey:
ZCYLXTDMFSPRNF-UHFFFAOYSA-N

Cite this record

CBID:24339 http://www.chembase.cn/molecule-24339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(1-phenylethyl)amino]propanoate
IUPAC Traditional name
methyl 3-[(1-phenylethyl)amino]propanoate
Synonyms
methyl N-(1-phenylethyl)-beta-alaninate
Methyl 3-[(1-phenylethyl)amino]propanoate
CAS Number
42792-67-6
MDL Number
MFCD00540146
PubChem SID
160987646
PubChem CID
2826780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2826780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2807267  LogD (pH = 7.4) 0.09505849 
Log P 1.8090597  Molar Refractivity 59.2779 cm3
Polarizability 23.66621 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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