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Chemical ID: 4577867
Chemical ID:
4577867
Name [?]:
2-(4-isopentyl-2-isopropyl-tetrahydropyran-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
SMILES [?]:
CC(C)CCC1(CCOC(C1)C(C)C)CCNCc2ccc(cc2)OC
InChi [?]:
InChI=1/C23H39NO2/c1-18(2)10-11-23(13-15-26-22(16-23)19(3)4)12-14-24-17-20-6-8-21(25-5)9-7-20/h6-9,18-19,22,24H,10-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,13,14,26,20,24,21,23,4,5,15,7,16,8,11,18,2,12,19,22,10,6,17,25,9/E:(1,2)(3,4)(6,7)(8,9)/rA:26cCCCCCCCCOCCCCCCCNCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s6s10;s10;s12;s12;s6;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H39NO2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.0485 |
Area: | 633.618 |
Solvation: | -3.79195 |
Coulombic: | -27.1581 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 361.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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