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MFCD00052647 molecular structure
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6-(4-tert-butylphenoxy)pyridin-3-amine

ChemBase ID: 91892
Molecular Formular: C15H18N2O
Molecular Mass: 242.31622
Monoisotopic Mass: 242.14191321
SMILES and InChIs

SMILES:
n1c(ccc(c1)N)Oc1ccc(cc1)C(C)(C)C
Canonical SMILES:
Nc1ccc(nc1)Oc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
InChIKey:
WHIWGRCYMQLLAO-UHFFFAOYSA-N

Cite this record

CBID:91892 http://www.chembase.cn/molecule-91892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-tert-butylphenoxy)pyridin-3-amine
IUPAC Traditional name
6-(4-tert-butylphenoxy)pyridin-3-amine
Synonyms
5-Amino-2-(4-tert-butylphenoxy)pyridine 97%
MDL Number
MFCD00052647
PubChem SID
162078590
PubChem CID
2735289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 3.5664444  Log P 3.5664485 
Molar Refractivity 73.8217 cm3 Polarizability 28.20076 Å3
Polar Surface Area 48.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.5661325 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
89-90°C expand Show data source
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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