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Chemical ID: 4439879
Chemical ID:
4439879
Name [?]:
N-benzyl-2-(2-sec-butylphenoxy)-ethanamine
SMILES [?]:
CCC(C)c1ccccc1OCCNCc2ccccc2
InChi [?]:
InChI=1/C19H25NO/c1-3-16(2)18-11-7-8-12-19(18)21-14-13-20-15-17-9-5-4-6-10-17/h4-12,16,20H,3,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,19,18,20,7,8,17,21,6,9,13,12,15,3,16,5,10,14,11/E:(5,6)(9,10)/rA:21cCCCCCCCCCCOCCNCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25NO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7306 |
Area: | 532.991 |
Solvation: | -2.59417 |
Coulombic: | -20.1535 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 283.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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