ChemDB: Chemical Search
Download
Chemical ID: 4935058
Chemical ID:
4935058
Name [?]:
2-[[4-(1-cyanopropylaminomethyl)phenyl]methylamino]butanenitrile
SMILES [?]:
CCC(C#N)NCc1ccc(cc1)CNC(CC)C#N
InChi [?]:
InChI=1/C16H22N4/c1-3-15(9-17)19-11-13-5-7-14(8-6-13)12-20-16(4-2)10-18/h5-8,15-16,19-20H,3-4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,17,9,13,10,12,4,19,7,14,8,11,3,16,5,20,6,15/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20cCCCCNNCCCCCCCCNCCCCN/rB:s1;s2;s3;t4;s3;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;s17;s16;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6273 |
Area: | 537.871 |
Solvation: | -2.81946 |
Coulombic: | -25.3673 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 270.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 2.87 |
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 |
---|