ChemDB: Chemical Search
Download
Chemical ID: 6493389
Chemical ID:
6493389
Name [?]:
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
SMILES [?]:
CCN1CCCC1CNC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C14H19BrN2O/c1-2-17-9-5-6-11(17)10-16-14(18)12-7-3-4-8-13(12)15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,14,15,5,6,13,16,4,8,7,12,17,10,18,9,3,11/rA:18cCCNCCCCCNCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s3s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrN2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.22681 |
Area: | 452.649 |
Solvation: | -2.08941 |
Coulombic: | -27.8389 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.45 |
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 |
---|