ChemDB: Chemical Search
Download
Chemical ID: 5069994
Chemical ID:
5069994
Name [?]:
1-(4-sec-butylphenyl)ethanamine
SMILES [?]:
CCC(C)c1ccc(cc1)C(C)N
InChi [?]:
InChI=1/C12H19N/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-10H,4,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,12,2,6,10,7,9,3,11,5,8,13/E:(5,6)(7,8)/rA:13cCCCCCCCCCCCCN/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19N |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.51919 |
Area: | 373.15 |
Solvation: | -0.809555 |
Coulombic: | -14.9527 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 177.286 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.17 |
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 |
---|