ChemDB: Chemical Search
Download
Chemical ID: 4574721
Chemical ID:
4574721
Name [?]:
3-(2,2-dimethyltetrahydropyran-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methyl-pentan-1-amine
SMILES [?]:
CC(C)C(CCNCc1ccc(cc1)OC)C2CCOC(C2)(C)C
InChi [?]:
InChI=1/C21H35NO2/c1-16(2)20(18-11-13-24-21(3,4)14-18)10-12-22-15-17-6-8-19(23-5)9-7-17/h6-9,16,18,20,22H,10-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,23,24,16,10,14,11,13,5,18,6,19,22,8,2,9,17,12,4,21,7,15,20/E:(1,2)(3,4)(6,7)(8,9)/rA:24cCCCCCCNCCCCCCCOCCCCOCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s4;s17;s18;s19;s20;s17s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H35NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5402 |
Area: | 579.327 |
Solvation: | -3.94299 |
Coulombic: | -26.1503 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.17 |
LogP (Chemaxon): | 3.84 |
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 |
---|