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Chemical ID: 4297003
Chemical ID:
4297003
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-methyl-cyclohexan-1-amine
SMILES [?]:
CC1CCCCC1NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C15H21NO2/c1-11-4-2-3-5-13(11)16-9-12-6-7-14-15(8-12)18-10-17-14/h6-8,11,13,16H,2-5,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,11,12,15,9,17,2,10,7,13,14,8,18,16/rA:18cCCCCCCCNCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.41177 |
Area: | 437.017 |
Solvation: | -2.51365 |
Coulombic: | -26.683 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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