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Chemical ID: 4577058
Chemical ID:
4577058
Name [?]:
2-(2-ethyl-4-isopentyl-2-methyl-tetrahydropyran-4-yl)-N-[(4-isopropoxyphenyl)methyl]ethanamine
SMILES [?]:
CCC1(CC(CCO1)(CCC(C)C)CCNCc2ccc(cc2)OC(C)C)C
InChi [?]:
InChI=1/C25H43NO2/c1-7-24(6)19-25(15-17-27-24,13-12-20(2)3)14-16-26-18-22-8-10-23(11-9-22)28-21(4)5/h8-11,20-21,26H,7,12-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,12,13,26,27,28,2,19,23,20,22,10,9,14,6,15,7,17,4,11,25,18,21,3,5,16,8,24/E:(2,3)(4,5)(8,9)(10,11)/rA:28cCCCCCCCOCCCCCCCNCCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s5;s9;s10;s11;s11;s5;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H43NO2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.069 |
Area: | 662.899 |
Solvation: | -3.50342 |
Coulombic: | -27.5507 |
Bond Count [?]
All: | 29 |
Single: | 26 |
Double: | 3 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.614 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.29 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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