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Chemical ID: 7116397
Chemical ID:
7116397
Name [?]:
1-[(2-methoxy-5-methyl-phenyl)-(m-tolyl)methyl]piperazine
SMILES [?]:
Cc1cccc(c1)C(c2cc(ccc2OC)C)N3CCNCC3
InChi [?]:
InChI=1/C20H26N2O/c1-15-5-4-6-17(13-15)20(22-11-9-21-10-12-22)18-14-16(2)7-8-19(18)23-3/h4-8,13-14,20-21H,9-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,16,4,3,5,12,13,20,22,19,23,7,10,2,11,6,9,14,8,21,18,15/E:(9,10)(11,12)/rA:23cCCCCCCCCCCCCCCOCCNCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;s11;s8;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N2O |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2447 |
Area: | 512.141 |
Solvation: | -2.55883 |
Coulombic: | -23.8093 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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