Standard Compound Records

Database Entry: cq_10916

2D-Structure

3D-Structure

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Basic Information

Name:cis-Fenpropimorph
Synonyms:(+-)-cis-4-(3-(4-tert-butylphenyl)-2- methylpropyl)-2,6- dimethylmorpholine;cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl) phenyl)-2- methylpropyl)morpholine;cis-4-(3-(4-(1,1-dimethylethyl)phenyl) -2-methylpropyl)-2,6- dimethylmorpholine (9CI);morpholine, 2,6-dimethyl-4-(3- (4-(1,1-dimethylethyl)phenyl)-2- methylpropyl) -, cis-;cis-4-(3-(p-tert-butylphenyl) -2-methylpropyl)-2,6- dimethylmorpholine;cis-fenpropimorph;2,6-dimethyl-4-[2-methyl-3-(4-tert-butylphenyl) -propyl]-morpholine;cis-Fenpropimorph;4-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine;4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine;BAS 421F;Corbel;Fenpropemorph;Fenpropimorphe;Funbas;Mildofix;Mistral;Mistral T;Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-;NIST67306-03-0;Power task;2,6-dimethyl-4-[2-methyl-3-(4-tert-butylphenyl)propyl]morpholine;HMDB01529;;(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine;cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2- methylpropyl)morpholine;cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6- dimethylmorpholine (9CI);morpholine, 2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2- methylpropyl)-, cis-;cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6- dimethylmorpholine
Molecular Weight:303.48212
Formula:C20H33NO
CAS:67564-91-4;67306-03-0
Isomeric SMILES:CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
Canonical SMILES:CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
InChI:InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1
Experimental Water Solubility:0.0043 mg/mL [TOMLIN,C (1997)]
Predicted Water Solubility:0.00199 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.93 [CHAMBERLAIN,K ET AL. (1996)]
Predicted LogP(octanol-water):5.70 [Predicted by ALOGPS]; 4.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:42906
PubChem CID:91695
ChemIDplus:
CHEBI:
HMDB:|HMDB01529|
PDB Component ID:
MetaCyc ID:|CPD-4504|
UM-BBD ID:
BMRB ID:|cis_fenpropimorph|

NMR related

MMCD Experimental_NMR: expnmr_00646 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O341153,522222N_AN_AN_AN_A
2N351250,49,482121N_AN_AN_AN_A
3C4552547,46,45,41202040.7N_AN_AN_A
4C3542450,51,44,33151533.8N_AN_AN_A
5C2502135,54,27,28121261.1N_AN_AN_A
6C2512254,40,29,30111141.2N_AN_AN_A
7C1471955,20,21,224431.3N_AN_AN_A
8C1461955,17,18,195431.3N_AN_AN_A
9C1451955,14,15,166431.3N_AN_AN_A
10C1441854,11,12,131118.3N_AN_AN_A
11C1421752,5,6,73220.5N_AN_AN_A
12C1431753,8,9,102220.5N_AN_AN_A
13C3532334,43,49,32161669.5N_AN_AN_A
14C3522334,42,48,31171669.5N_AN_AN_A
15C2492035,53,25,26131360.4N_AN_AN_A
16C2482035,52,23,24141360.4N_AN_AN_A
17C4411655,39,381919147.0N_AN_AN_A
18C4401551,37,361818137.0N_AN_AN_A
19C3391441,37,499124.0N_AN_AN_A
20C3381441,36,3109124.0N_AN_AN_A
21C3371340,39,277128.0N_AN_AN_A
22C3361340,38,187128.0N_AN_AN_A
23H331054N_AN_A2.28N_AN_AN_A
24H27750N_AN_A2.195N_AN_AN_A
25H28750N_AN_A2.445N_AN_AN_A
26H29851N_AN_A2.385N_AN_AN_A
27H30851N_AN_A2.635N_AN_AN_A
28H14545N_AN_A1.33N_AN_AN_A
29H15545N_AN_A1.33N_AN_AN_A
30H16545N_AN_A1.33N_AN_AN_A
31H17546N_AN_A1.33N_AN_AN_A
32H18546N_AN_A1.33N_AN_AN_A
33H19546N_AN_A1.33N_AN_AN_A
34H20547N_AN_A1.33N_AN_AN_A
35H21547N_AN_A1.33N_AN_AN_A
36H22547N_AN_A1.33N_AN_AN_A
37H11444N_AN_A1.06N_AN_AN_A
38H12444N_AN_A1.06N_AN_AN_A
39H13444N_AN_A1.06N_AN_AN_A
40H5342N_AN_A1.21N_AN_AN_A
41H8343N_AN_A1.21N_AN_AN_A
42H9343N_AN_A1.21N_AN_AN_A
43H10343N_AN_A1.21N_AN_AN_A
44H6342N_AN_A1.21N_AN_AN_A
45H7342N_AN_A1.21N_AN_AN_A
46H31952N_AN_A3.84N_AN_AN_A
47H32953N_AN_A3.84N_AN_AN_A
48H23648N_AN_A2.205N_AN_AN_A
49H24648N_AN_A2.455N_AN_AN_A
50H25649N_AN_A2.205N_AN_AN_A
51H26649N_AN_A2.455N_AN_AN_A
52H3238N_AN_A7.44N_AN_AN_A
53H4239N_AN_A7.44N_AN_AN_A
54H1136N_AN_A7.04N_AN_AN_A
55H2137N_AN_A7.04N_AN_AN_A

Mass Spectra related

C12N14 Mass data:303.256214687
C13N14 Mass data:323.323311443
C12N15 Mass data:304.25324958
C13N15 Mass data:324.320346336

Miscellanea

Order_Status:DONE
Organism:hsa; human
Location:Fridge C UW Box 7 C3
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:
Comments: