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129560-03-8 molecular structure
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[4-(4-methylphenoxy)phenyl]methanamine

ChemBase ID: 17011
Molecular Formular: C14H15NO
Molecular Mass: 213.275
Monoisotopic Mass: 213.11536411
SMILES and InChIs

SMILES:
c1(Oc2ccc(cc2)C)ccc(cc1)CN
Canonical SMILES:
NCc1ccc(cc1)Oc1ccc(cc1)C
InChI:
InChI=1S/C14H15NO/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-9H,10,15H2,1H3
InChIKey:
ZNHILEFNCURVGP-UHFFFAOYSA-N

Cite this record

CBID:17011 http://www.chembase.cn/molecule-17011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-methylphenoxy)phenyl]methanamine
IUPAC Traditional name
[4-(4-methylphenoxy)phenyl]methanamine
Synonyms
(4-(p-Tolyloxy)phenyl)methanamine
4-p-Tolyloxy-benzylamine
CAS Number
129560-03-8
MDL Number
MFCD06589813
PubChem SID
160980318
PubChem CID
1094837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1094837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.12691982  LogD (pH = 7.4) 1.0825005 
Log P 3.1127229  Molar Refractivity 65.8134 cm3
Polarizability 25.833225 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
MSDS Link
Download expand Show data source
TSCA Listed
false 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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