ChemDB: Chemical Search
Download
Chemical ID: 4122064
Chemical ID:
4122064
Name [?]:
1-(3,4-dimethoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine
SMILES [?]:
COc1ccc(cc1OC)CNCC2CCCO2
InChi [?]:
InChI=1/C14H21NO3/c1-16-13-6-5-11(8-14(13)17-2)9-15-10-12-4-3-7-18-12/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,15,5,4,17,7,11,13,6,14,3,8,12,2,9,18/rA:18cCOCCCCCCOCCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.09267 |
Area: | 462.089 |
Solvation: | -6.45955 |
Coulombic: | -30.1186 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 251.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.45 |
LogP (Chemaxon): | 1.3 |
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 |
---|