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Chemical ID: 7370926
Chemical ID:
7370926
Name [?]:
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILES [?]:
COc1ccc(cc1OC)CCNCC(COCc2ccc(c(c2)OC)OC)O
InChi [?]:
InChI=1/C22H31NO6/c1-25-19-7-5-16(11-21(19)27-3)9-10-23-13-18(24)15-29-14-17-6-8-20(26-2)22(12-17)28-4/h5-8,11-12,18,23-24H,9-10,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,10,26,5,20,4,21,11,12,7,24,14,18,16,6,19,15,3,22,8,23,13,29,2,27,9,25,17/rA:29cCOCCCCCCOCCCNCCCOCCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31NO6 |
All Atoms: | 60 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.18404 |
Area: | 693.789 |
Solvation: | -12.1607 |
Coulombic: | -60.576 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 405.485 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.66 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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