Standard Compound Records

Database Entry: cq_10504

2D-Structure

3D-Structure

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Basic Information

Name:2-Morpholinoethylamine
Synonyms:2-Morpholinoethylamine;4-(2-Aminoethyl)morpholine
Molecular Weight:130.18816
Formula:C6H14N2O
CAS:2038-03-1
Isomeric SMILES:C1COCCN1CCN
Canonical SMILES:C1COCCN1CCN
InChI:InChI=1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.33 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:203809
PubChem CID:408285
ChemIDplus:002038031
CHEBI:
HMDB:
PDB Component ID:|EMR|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|4_2_aminoethyl_morpholine|

NMR related

MMCD Experimental_NMR: expnmr_00157 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2211118,17,9,103353.3N_AN_AN_A
2C218921,15,3,45566.7N_AN_AN_A
3O15618,1999N_AN_AN_AN_A
4C219915,22,5,66566.7N_AN_AN_A
5C2221119,17,11,124353.3N_AN_AN_A
6N17821,22,2388N_AN_AN_AN_A
7C2231217,20,13,142255.9N_AN_AN_A
8C2201023,16,7,81138.8N_AN_AN_A
9N16720,1,277N_AN_AN_AN_A
10H1116N_AN_A2.0N_AN_AN_A
11H2116N_AN_A2.0N_AN_AN_A
12H9421N_AN_A2.37N_AN_AN_A
13H10421N_AN_A2.37N_AN_AN_A
14H3218N_AN_A3.56N_AN_AN_A
15H4218N_AN_A3.56N_AN_AN_A
16H5219N_AN_A3.56N_AN_AN_A
17H6219N_AN_A3.56N_AN_AN_A
18H11422N_AN_A2.37N_AN_AN_A
19H12422N_AN_A2.37N_AN_AN_A
20H13523N_AN_A2.62N_AN_AN_A
21H14523N_AN_A2.62N_AN_AN_A
22H7320N_AN_A2.75N_AN_AN_A
23H8320N_AN_A2.75N_AN_AN_A

Mass Spectra related

C12N14 Mass data:130.110613082
C13N14 Mass data:136.130742109
C12N15 Mass data:132.104682868
C13N15 Mass data:138.124811895

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: