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Chemical ID: 5079150
Chemical ID:
5079150
Name [?]:
4-chloro-N-ethyl-N-[1-(4-methoxyphenyl)propyl]aniline
SMILES [?]:
CCC(c1ccc(cc1)OC)N(CC)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C18H22ClNO/c1-4-18(14-6-12-17(21-3)13-7-14)20(5-2)16-10-8-15(19)9-11-16/h6-13,18H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,11,2,13,5,9,17,19,16,20,6,8,4,18,15,7,3,21,12,10/E:(6,7)(8,9)(10,11)(12,13)/rA:21cCCCCCCCCCOCNCCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s3;s12;s13;s12;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClNO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0316 |
Area: | 500.989 |
Solvation: | -2.49318 |
Coulombic: | -16.8068 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.826 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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