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5840-11-9 molecular structure
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1-N-(2-methoxyphenyl)benzene-1,4-diamine

ChemBase ID: 229457
Molecular Formular: C13H14N2O
Molecular Mass: 214.26306
Monoisotopic Mass: 214.11061308
SMILES and InChIs

SMILES:
N(c1c(OC)cccc1)c1ccc(N)cc1
Canonical SMILES:
COc1ccccc1Nc1ccc(cc1)N
InChI:
InChI=1S/C13H14N2O/c1-16-13-5-3-2-4-12(13)15-11-8-6-10(14)7-9-11/h2-9,15H,14H2,1H3
InChIKey:
COFNCRYAMLLPRB-UHFFFAOYSA-N

Cite this record

CBID:229457 http://www.chembase.cn/molecule-229457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-(2-methoxyphenyl)benzene-1,4-diamine
IUPAC Traditional name
1-N-(2-methoxyphenyl)benzene-1,4-diamine
Synonyms
N-(2-Methoxy-phenyl)-benzene-1,4-diamine
CAS Number
5840-11-9
MDL Number
MFCD01027207
PubChem SID
164285367
PubChem CID
2369091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02103 external link Add to cart Please log in.
Data Source Data ID
PubChem 2369091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.236586  LogD (pH = 7.4) 2.4235752 
Log P 2.4265745  Molar Refractivity 65.7078 cm3
Polarizability 24.73011 Å3 Polar Surface Area 47.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
73 - 75°C expand Show data source
Hydrophobicity(logP)
2.496 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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