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Chemical ID: 4411888
Chemical ID:
4411888
Name [?]:
1-[2-(2-sec-butylphenoxy)ethyl]pyrrolidine
SMILES [?]:
CCC(C)c1ccccc1OCCN2CCCC2
InChi [?]:
InChI=1/C16H25NO/c1-3-14(2)15-8-4-5-9-16(15)18-13-12-17-10-6-7-11-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,7,8,16,17,6,9,15,18,13,12,3,5,10,14,11/E:(6,7)(10,11)/rA:18cCCCCCCCCCCOCCNCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.84487 |
Area: | 464.88 |
Solvation: | -2.77714 |
Coulombic: | -13.9501 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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