ChemDB: Chemical Search
Download
Chemical ID: 4996574
Chemical ID:
4996574
Name [?]:
methyl 3-(benzyl-methyl-amino)propanoate
SMILES [?]:
CN(CCC(=O)OC)Cc1ccccc1
InChi [?]:
InChI=1/C12H17NO2/c1-13(9-8-12(14)15-2)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,13,12,14,11,15,4,3,9,10,5,2,6,7/E:(4,5)(6,7)/rA:15cCNCCCOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s2;s9;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.94612 |
Area: | 411.1 |
Solvation: | -2.33139 |
Coulombic: | -24.2945 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 207.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.63 |
LogP (Chemaxon): | 1.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|