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Chemical ID: 4235623
Chemical ID:
4235623
Name [?]:
4-(3,4-dichlorophenoxy)-N-isopropyl-butan-1-amine
SMILES [?]:
CC(C)NCCCCOc1ccc(c(c1)Cl)Cl
InChi [?]:
InChI=1/C13H19Cl2NO/c1-10(2)16-7-3-4-8-17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,7,11,12,5,8,15,2,10,13,14,17,16,4,9/E:(1,2)/rA:17nCCCNCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19Cl2NO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2939 |
Area: | 499.222 |
Solvation: | -2.18664 |
Coulombic: | -17.9938 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 276.202 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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