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Chemical ID: 4236952
Chemical ID:
4236952
Name [?]:
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
SMILES [?]:
CCC(C)NCCCOc1cc(ccc1Cl)Cl
InChi [?]:
InChI=1/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,7,13,14,6,8,11,3,12,15,10,17,16,5,9/rA:17cCCCCNCCCOCCCCCCClCl/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19Cl2NO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0772 |
Area: | 497.456 |
Solvation: | -2.35914 |
Coulombic: | -18.1987 |
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): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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