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64969-83-1 molecular structure
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4-[4-(propan-2-yl)phenoxy]aniline

ChemBase ID: 20158
Molecular Formular: C15H17NO
Molecular Mass: 227.30158
Monoisotopic Mass: 227.13101417
SMILES and InChIs

SMILES:
c1(ccc(Oc2ccc(N)cc2)cc1)C(C)C
Canonical SMILES:
Nc1ccc(cc1)Oc1ccc(cc1)C(C)C
InChI:
InChI=1S/C15H17NO/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3-11H,16H2,1-2H3
InChIKey:
BPSFDLNXDUBTKE-UHFFFAOYSA-N

Cite this record

CBID:20158 http://www.chembase.cn/molecule-20158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(propan-2-yl)phenoxy]aniline
IUPAC Traditional name
4-(4-isopropylphenoxy)aniline
Synonyms
4-(4-Isopropylphenoxy)aniline
CAS Number
64969-83-1
MDL Number
MFCD02663339
PubChem SID
160983465
PubChem CID
7139203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 7139203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8622148  LogD (pH = 7.4) 3.88926 
Log P 3.8896163  Molar Refractivity 71.19 cm3
Polarizability 27.279089 Å3 Polar Surface Area 35.25 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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