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776329-10-3 molecular structure
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3-(morpholin-4-yl)butan-1-amine

ChemBase ID: 33386
Molecular Formular: C8H18N2O
Molecular Mass: 158.24132
Monoisotopic Mass: 158.14191321
SMILES and InChIs

SMILES:
N1(C(CCN)C)CCOCC1
Canonical SMILES:
NCCC(N1CCOCC1)C
InChI:
InChI=1S/C8H18N2O/c1-8(2-3-9)10-4-6-11-7-5-10/h8H,2-7,9H2,1H3
InChIKey:
PJRDKXUODLOYBV-UHFFFAOYSA-N

Cite this record

CBID:33386 http://www.chembase.cn/molecule-33386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(morpholin-4-yl)butan-1-amine
IUPAC Traditional name
3-(morpholin-4-yl)butan-1-amine
Synonyms
3-Morpholin-4-ylbutan-1-amine
3-(4-morpholinyl)-1-butanamine
CAS Number
776329-10-3
MDL Number
MFCD09971241
PubChem SID
160996693
PubChem CID
20069556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20069556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.9546704  LogD (pH = 7.4) -3.0955245 
Log P -0.34878004  Molar Refractivity 46.2966 cm3
Polarizability 18.481222 Å3 Polar Surface Area 38.49 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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