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Chemical ID: 6643075
Chemical ID:
6643075
Name [?]:
1-(1,3-dimethylbutyl)-3-phenyl-urea
SMILES [?]:
CC(C)CC(C)NC(=O)Nc1ccccc1
InChi [?]:
InChI=1/C13H20N2O/c1-10(2)9-11(3)14-13(16)15-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H2,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,6,14,13,15,12,16,4,2,5,11,8,7,10,9/E:(1,2)(5,6)(7,8)/rA:16cCCCCCCNCONCCCCCC/rB:s1;s2;s2;s4;s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.14997 |
Area: | 428.326 |
Solvation: | -1.55817 |
Coulombic: | -36.5666 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 220.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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