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Chemical ID: 4440841
Chemical ID:
4440841
Name [?]:
N-[3-(2-methyl-4-tert-butyl-phenoxy)propyl]butan-2-amine
SMILES [?]:
CCC(C)NCCCOc1ccc(cc1C)C(C)(C)C
InChi [?]:
InChI=1/C18H31NO/c1-7-15(3)19-11-8-12-20-17-10-9-16(13-14(17)2)18(4,5)6/h9-10,13,15,19H,7-8,11-12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,16,4,18,19,20,2,7,12,11,6,8,14,15,3,13,10,17,5,9/E:(4,5,6)/rA:20cCCCCNCCCOCCCCCCCCCCC/rB:s1;s2;s3;s3;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: | 1 |
ZAP Information [?]
Total: | 11.1139 |
Area: | 531.748 |
Solvation: | -2.17983 |
Coulombic: | -18.6828 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 277.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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