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Chemical ID: 5069538
Chemical ID:
5069538
Name [?]:
2-(4-methoxy-3-tert-butyl-phenyl)-4-methyl-pyrrolidine
SMILES [?]:
CC1CC(NC1)c2ccc(c(c2)C(C)(C)C)OC
InChi [?]:
InChI=1/C16H25NO/c1-11-8-14(17-10-11)12-6-7-15(18-5)13(9-12)16(2,3)4/h6-7,9,11,14,17H,8,10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,15,16,18,8,9,3,12,6,2,7,11,4,10,13,5,17/E:(2,3,4)/rA:18cCCCCNCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s2s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s10;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.19474 |
Area: | 444.339 |
Solvation: | -1.91374 |
Coulombic: | -18.1552 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 247.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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