IUPAC name
8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methanamine
SMILES
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
spiroxamine
IUPAC name
8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methanamine
SMILES
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
INCHI
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
FORMULA
C18H35NO2
Common name
spiroxamine
IUPAC name
8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methanamine
Molecular weight
297.476
clogP
3.703
clogS
-4.037
HBond Acceptor
3
HBond Donor
0
Total Polar Surface Area
21.7
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00073 | N-ethylpropan-1-amine |
|
N(CCC)CC | 0.0086 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00454 | 1,4-dioxaspiro[4.5]decane |
|
O1C2(OCC1)CCCCC2 | 0.0007 |
| FDBF07549 | (2S)-2-methyl-1,4-dioxaspiro[4.5]decane |
|
[C@H]1(OC2(OC1)CCCCC2)C | 0.0003 |
| FDBF07553 | N-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]ethanamine |
|
C(C)NC[C@@H]1OC2(OC1)CCCCC2 | 0.0003 |
| FDBF07554 | [(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine |
|
NC[C@@H]1O[C@@]2(OC1)CC[C@H](CC2)C(C)(C)C | 0.0003 |
19 ,
2
