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Chemical ID: 7123098
Chemical ID:
7123098
Name [?]:
4-(3,4,5,6-tetrahydro-2H-pyridin-1-ylmethyl)aniline
SMILES [?]:
c1cc(ccc1C[NH+]2CCCCC2)N
InChi [?]:
InChI=1/C12H18N2/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2/p+1
InChi Info:
AuxInfo=1/1/N:11,10,12,1,5,2,4,9,13,7,6,3,14,8/E:(2,3)(4,5)(6,7)(8,9)/rA:14nCCCCCCCN+CCCCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19N2+ |
All Atoms: | 33 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.5842 |
Area: | 370.18 |
Solvation: | -29.8387 |
Coulombic: | 11.1744 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 191.293 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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