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Chemical ID: 4442581
Chemical ID:
4442581
Name [?]:
3-methyl-1-[3-(4-sec-butylphenoxy)propyl]piperidine
SMILES [?]:
CCC(C)c1ccc(cc1)OCCCN2CCCC(C2)C
InChi [?]:
InChI=1/C19H31NO/c1-4-17(3)18-8-10-19(11-9-18)21-14-6-13-20-12-5-7-16(2)15-20/h8-11,16-17H,4-7,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,4,2,17,13,18,6,10,7,9,16,14,12,20,19,3,5,8,15,11/E:(8,9)(10,11)/rA:21cCCCCCCCCCCOCCCNCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H31NO |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.152 |
Area: | 538.496 |
Solvation: | -2.31045 |
Coulombic: | -15.0333 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 289.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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