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Chemical ID: 7102641
Chemical ID:
7102641
Name [?]:
N-[(3-bromo-5-ethoxy-4-methoxy-phenyl)methyl]-2-phenyl-ethanamine
SMILES [?]:
CCOc1cc(cc(c1OC)Br)CNCCc2ccccc2
InChi [?]:
InChI=1/C18H22BrNO2/c1-3-22-17-12-15(11-16(19)18(17)21-2)13-20-10-9-14-7-5-4-6-8-14/h4-8,11-12,20H,3,9-10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,20,19,21,18,22,16,15,7,5,13,17,6,8,4,9,12,14,10,3/E:(5,6)(7,8)/rA:22nCCOCCCCCCOCBrCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s6;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22BrNO2 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8802 |
Area: | 556.248 |
Solvation: | -4.026 |
Coulombic: | -26.0205 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 364.277 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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