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Chemical ID: 4412296
Chemical ID:
4412296
Name [?]:
N-[4-(4-isopropyl-3-methyl-phenoxy)butyl]butan-1-amine
SMILES [?]:
CCCCNCCCCOc1ccc(c(c1)C)C(C)C
InChi [?]:
InChI=1/C18H31NO/c1-5-6-11-19-12-7-8-13-20-17-9-10-18(15(2)3)16(4)14-17/h9-10,14-15,19H,5-8,11-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,20,17,2,3,7,8,12,13,4,6,9,16,18,15,11,14,5,10/E:(2,3)/rA:20nCCCCNCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31NO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6241 |
Area: | 551.954 |
Solvation: | -2.17472 |
Coulombic: | -18.9444 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 277.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.46 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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