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Chemical ID: 4413708
Chemical ID:
4413708
Name [?]:
N-(3-methoxypropyl)-3-(5-methyl-2-tert-butyl-phenoxy)-propan-1-amine
SMILES [?]:
Cc1ccc(c(c1)OCCCNCCCOC)C(C)(C)C
InChi [?]:
InChI=1/C18H31NO2/c1-15-8-9-16(18(2,3)4)17(14-15)21-13-7-11-19-10-6-12-20-5/h8-9,14,19H,6-7,10-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,19,20,21,17,14,10,3,4,13,11,15,9,7,2,5,6,18,12,16,8/E:(2,3,4)/rA:21nCCCCCCCOCCCNCCCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0829 |
Area: | 555.857 |
Solvation: | -3.81357 |
Coulombic: | -25.5416 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 293.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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