Standard Compound Records

Database Entry: cq_00698

2D-Structure

3D-Structure

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Basic Information

Name:N,N-Dimethylglycine;Dimethylglycine
Synonyms:N,N-Dimethylglycine;Dimethylglycine;(Dimethylamino)acetic acid;1118-68-9;17647-86-8;18319-88-5;2491-06-7;4-04-00-02365 (Beilstein Handbook Reference);BRN 1700261;EINECS 214-267-8;Glycine, N,N-dimethyl-;N,N-Dimethylaminoacetic acid;N-Methylsarcosine;2-dimethylaminoacetic acid;2-dimethylaminoethanoic acid;HMDB00092;;(Dimethylamino)acetate;2-(Dimethylamino)acetate;2-(Dimethylamino)acetic acid;N,N-Dimethylaminoacetate;N-Methylsarcosine N,N-dimethyl-Glycine
Molecular Weight:103.11976
Formula:C4H9NO2
CAS:1118-68-9;17647-86-8;18319-88-5;2491-06-7
Isomeric SMILES:CN(C)CC(=O)O
Canonical SMILES:CN(C)CC(=O)O
InChI:InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
Experimental Water Solubility:
Predicted Water Solubility:298.0 mg/mL [MEYLAN,WM et al. (1996)]; 828 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.91 [TSAI,RS ET AL. (1991)]
Predicted LogP(octanol-water):-1.69 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01026
PubChem SID:212878
PubChem CID:673
ChemIDplus:001118689
CHEBI:17724
HMDB:|HMDB00092|
PDB Component ID:|DMG|
MetaCyc ID:|DIMETHYL-GLYCINE|
UM-BBD ID:
BMRB ID:|N_N_dimethylglycine|

NMR related

MMCD Experimental_NMR: expnmr_00139 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00092||

HMDB_EXPERIMENTAL_CNMR: HMDB00092||

HMDB_EXPERIMENTAL_HSQC: HMDB00092||

HMDB_PREDICTED_HNMR: HMDB00092 ||

HMDB_PREDICTED_CNMR: HMDB00092 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413716,11,1044173.0N_AN_A171.3
2C216913,12,8,93363.1N_AN_A61.1
3O11513,166N_AN_AN_AN_A
4O1041376N_AN_AN_AN_A
5N12616,14,1555N_AN_AN_AN_A
6C114812,2,3,41145.3N_AN_A44.8
7C115812,5,6,72145.3N_AN_A44.8
8H8316N_AN_A3.3N_AN_AN_A
9H9316N_AN_A3.3N_AN_AN_A
10H2214N_AN_A2.27N_AN_AN_A
11H3214N_AN_A2.27N_AN_AN_A
12H4214N_AN_A2.27N_AN_AN_A
13H5215N_AN_A2.27N_AN_AN_A
14H6215N_AN_A2.27N_AN_AN_A
15H7215N_AN_A2.27N_AN_AN_A
16H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00092||

C12N14 Mass data:103.063328538
C13N14 Mass data:107.07674789
C12N15 Mass data:104.060363431
C13N15 Mass data:108.073782783

Miscellanea

Order_Status:DONE
Organism:atc; atu; dcin; dfru; dtni; hsa; map; mlo; mmu; pub; rno; sil; sme; bta; daga; ecsv; espu; ko; ptr; rde; reh; rsp; xla; xtr; cfa; csa; dre; gga; jan; sit; spu
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: