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479586-24-8 molecular structure
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tert-butyl 2-[3-(aminomethyl)phenyl]acetate

ChemBase ID: 811093
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
C(C(=O)OC(C)(C)C)c1cc(ccc1)CN
Canonical SMILES:
NCc1cccc(c1)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)8-10-5-4-6-11(7-10)9-14/h4-7H,8-9,14H2,1-3H3
InChIKey:
OVIMTIMRQGWSOG-UHFFFAOYSA-N

Cite this record

CBID:811093 http://www.chembase.cn/molecule-811093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-[3-(aminomethyl)phenyl]acetate
IUPAC Traditional name
tert-butyl 2-[3-(aminomethyl)phenyl]acetate
Synonyms
(3-AMINOMETHYL-PHENYL)-ACETIC ACID TERT-BUTYL ESTER
CAS Number
479586-24-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30144 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30144 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) -1.0499487  LogD (pH = 7.4) -0.10024503 
Log P 1.9366163  Molar Refractivity 64.4137 cm3
Polarizability 25.506248 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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