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Chemical ID: 4412085
Chemical ID:
4412085
Name [?]:
N-[3-(2-methyl-4-tert-butyl-phenoxy)propyl]butan-1-amine
SMILES [?]:
CCCCNCCCOc1ccc(cc1C)C(C)(C)C
InChi [?]:
InChI=1/C18H31NO/c1-6-7-11-19-12-8-13-20-17-10-9-16(14-15(17)2)18(3,4)5/h9-10,14,19H,6-8,11-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,16,18,19,20,2,3,7,12,11,4,6,8,14,15,13,10,17,5,9/E:(3,4,5)/rA:20nCCCCNCCCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31NO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4017 |
Area: | 544.218 |
Solvation: | -2.20377 |
Coulombic: | -18.9215 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 277.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.3 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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