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Chemical ID: 7102621
Chemical ID:
7102621
Name [?]:
N-[(2-chlorophenyl)methyl]-1-(3,4-diethoxyphenyl)-methanamine
SMILES [?]:
CCOc1ccc(cc1OCC)CNCc2ccccc2Cl
InChi [?]:
InChI=1/C18H22ClNO2/c1-3-21-17-10-9-14(11-18(17)22-4-2)12-20-13-15-7-5-6-8-16(15)19/h5-11,20H,3-4,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,18,19,17,20,6,5,8,13,15,7,16,21,4,9,22,14,3,10/rA:22nCCOCCCCCCOCCCNCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClNO2 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07871 |
Area: | 551.019 |
Solvation: | -4.69677 |
Coulombic: | -25.5451 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.826 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.27 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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