IUPAC name
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1
Compound class
Cough and Cold Preparations; Respiratory System;
Therapeutic area
Common name
Isoaminile
IUPAC name
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1
INCHI
InChI=1S/C16H24N2.C6H8O7/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,13-14H,11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
FORMULA
C22H32N2O7
Common name
Isoaminile
IUPAC name
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile
Molecular weight
244.375
clogP
3.251
clogS
-3.556
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
27.03
Number of Rings
1
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00569 | acetonitrile |
|
CC#N | 0.0161 |
| FDBF00739 | N,N-dimethylpropan-2-amine |
|
N(C)(C)C(C)C | 0.0058 |
| FDBF01512 | 3-methylbutanenitrile |
|
C(C#N)C(C)C | 0.0007 |
| FDBF01514 | 2-phenylacetonitrile |
|
C(C#N)c1ccccc1 | 0.0089 |
| FDBF02436 | (2R)-2-phenylpropanenitrile |
|
CC(C#N)c1ccccc1 | 0.0017 |
| FDBF03836 | (2S)-2,3-dimethylbutanenitrile |
|
CC(C)C(C#N)C | 0.0003 |
15 ,
2
