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100511-78-2 molecular structure
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methyl 3-[4-(aminomethyl)phenyl]propanoate

ChemBase ID: 799581
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
C(=O)(CCc1ccc(cc1)CN)OC
Canonical SMILES:
NCc1ccc(cc1)CCC(=O)OC
InChI:
InChI=1S/C11H15NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8,12H2,1H3
InChIKey:
OQZWLJLXFNYXKR-UHFFFAOYSA-N

Cite this record

CBID:799581 http://www.chembase.cn/molecule-799581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[4-(aminomethyl)phenyl]propanoate
IUPAC Traditional name
methyl 3-[4-(aminomethyl)phenyl]propanoate
Synonyms
methyl 3-(4-(aminomethyl)phenyl)propanoate
CAS Number
100511-78-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14351 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14351 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6611648  LogD (pH = 7.4) -0.72592175 
Log P 1.3272252  Molar Refractivity 55.2091 cm3
Polarizability 21.820524 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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