Standard Compound Records

Database Entry: cq_02199

2D-Structure

3D-Structure

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Basic Information

Name:N-Methylphenylethanolamine
Synonyms:N-Methylphenylethanolamine;6027-95-8;6589-55-5;BENZYL ALCOHOL, alpha-((METHYLAMINO)METHYL)-;EINECS 229-525-5;Ethanol, 2-(methylamino)-1-phenyl-;WIN 5529-2;alpha-((Methylamino)methyl)benzyl alcohol;2-methylamino-1-phenyl-ethanol;HMDB01387;
Molecular Weight:151.20562
Formula:C9H13NO
CAS:6027-95-8;6589-55-5;68579-60-2
Isomeric SMILES:CNCC(C1=CC=CC=C1)O
Canonical SMILES:CNCC(C1=CC=CC=C1)O
InChI:InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:19.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.73 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]; 0.27 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03711
PubChem SID:165641
PubChem CID:913
ChemIDplus:006589555
CHEBI:16913
HMDB:|HMDB01387|
PDB Component ID:
MetaCyc ID:|N-METHYLPHENYLETHANOLAMINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00456 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221515,8,9,101136.5N_AN_AN_A
2C3161117,18,322127.5N_AN_AN_A
3C3171216,19,433129.0N_AN_AN_A
4C3181216,20,543129.0N_AN_AN_A
5C3191317,21,655127.0N_AN_AN_A
6C3201318,21,765127.0N_AN_AN_A
7C2231624,15,11,127755.9N_AN_AN_A
8C4211419,20,2488140.5N_AN_AN_A
9C3241723,21,14,139972.3N_AN_AN_A
10N151022,23,21010N_AN_AN_AN_A
11O14924,11111N_AN_AN_AN_A
12H8622N_AN_A2.47N_AN_AN_A
13H9622N_AN_A2.47N_AN_AN_A
14H10622N_AN_A2.47N_AN_AN_A
15H11723N_AN_A2.905N_AN_AN_A
16H12723N_AN_A3.155N_AN_AN_A
17H13824N_AN_A4.74N_AN_AN_A
18H3316N_AN_A7.37N_AN_AN_A
19H4417N_AN_A7.25N_AN_AN_A
20H5418N_AN_A7.25N_AN_AN_A
21H6519N_AN_A7.43N_AN_AN_A
22H7520N_AN_A7.43N_AN_AN_A
23H2215N_AN_A2.0N_AN_AN_A
24H1114N_AN_A5.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:151.099714045
C13N14 Mass data:160.129907585
C12N15 Mass data:152.096748938
C13N15 Mass data:161.126942478

Miscellanea

Order_Status:DONE
Organism:hsa; human; meta
Location:Fridge C UW Box 3 I3
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: