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Chemical ID: 4181282
Chemical ID:
4181282
Name [?]:
N-[(2,5-dimethoxyphenyl)methyl]cycloheptanamine
SMILES [?]:
COc1ccc(c(c1)CNC2CCCCCC2)OC
InChi [?]:
InChI=1/C16H25NO2/c1-18-15-9-10-16(19-2)13(11-15)12-17-14-7-5-3-4-6-8-14/h9-11,14,17H,3-8,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,14,15,13,16,12,17,4,5,8,9,7,11,3,6,10,2,18/E:(3,4)(5,6)(7,8)/rA:19nCOCCCCCCCNCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s14;s15;s11s16;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12418 |
Area: | 465.005 |
Solvation: | -3.50095 |
Coulombic: | -24.423 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 263.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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