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400744-34-5 molecular structure
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3-[4-(benzyloxy)phenyl]aniline

ChemBase ID: 91557
Molecular Formular: C19H17NO
Molecular Mass: 275.34438
Monoisotopic Mass: 275.13101417
SMILES and InChIs

SMILES:
Nc1cc(ccc1)c1ccc(cc1)OCc1ccccc1
Canonical SMILES:
Nc1cccc(c1)c1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C19H17NO/c20-18-8-4-7-17(13-18)16-9-11-19(12-10-16)21-14-15-5-2-1-3-6-15/h1-13H,14,20H2
InChIKey:
GIXZFAHSEBOTTN-UHFFFAOYSA-N

Cite this record

CBID:91557 http://www.chembase.cn/molecule-91557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(benzyloxy)phenyl]aniline
IUPAC Traditional name
3-[4-(benzyloxy)phenyl]aniline
Synonyms
4'-Benzyloxy[1,1-biphenyl]-3-amine
4'-(Benzyloxy)-[1,1'-biphenyl]-3-amine
CAS Number
400744-34-5
MDL Number
MFCD04039050
PubChem SID
162078256
PubChem CID
3353642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3353642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3395605  LogD (pH = 7.4) 4.358105 
Log P 4.358347  Molar Refractivity 86.9704 cm3
Polarizability 34.66843 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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