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Chemical ID: 4413082
Chemical ID:
4413082
Name [?]:
1-[2-(4-sec-butylphenoxy)ethyl]piperidine
SMILES [?]:
CCC(C)c1ccc(cc1)OCCN2CCCCC2
InChi [?]:
InChI=1/C17H27NO/c1-3-15(2)16-7-9-17(10-8-16)19-14-13-18-11-5-4-6-12-18/h7-10,15H,3-6,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,17,16,18,6,10,7,9,15,19,13,12,3,5,8,14,11/E:(5,6)(7,8)(9,10)(11,12)/rA:19cCCCCCCCCCCOCCNCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.3689 |
Area: | 487.314 |
Solvation: | -2.81395 |
Coulombic: | -14.0203 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 261.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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