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112900-82-0 molecular structure
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3-methyl-4-(morpholin-4-yl)aniline

ChemBase ID: 47812
Molecular Formular: C11H16N2O
Molecular Mass: 192.25754
Monoisotopic Mass: 192.12626314
SMILES and InChIs

SMILES:
c1(N2CCOCC2)c(cc(cc1)N)C
Canonical SMILES:
Nc1ccc(c(c1)C)N1CCOCC1
InChI:
InChI=1S/C11H16N2O/c1-9-8-10(12)2-3-11(9)13-4-6-14-7-5-13/h2-3,8H,4-7,12H2,1H3
InChIKey:
KNOTXXUXSBIPQW-UHFFFAOYSA-N

Cite this record

CBID:47812 http://www.chembase.cn/molecule-47812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-(morpholin-4-yl)aniline
IUPAC Traditional name
3-methyl-4-(morpholin-4-yl)aniline
Synonyms
3-Methyl-4-(4-morpholinyl)aniline
3-Methyl-4-morpholinoaniline
CAS Number
112900-82-0
MDL Number
MFCD09755865
PubChem SID
162052575
PubChem CID
10607787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10607787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8838905  LogD (pH = 7.4) 1.5276085 
Log P 1.5472846  Molar Refractivity 59.3027 cm3
Polarizability 21.699408 Å3 Polar Surface Area 38.49 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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