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Chemical ID: 4123413
Chemical ID:
4123413
Name [?]:
1-(1-adamantyl)-N-(3-pyridylmethyl)ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NCc4cccnc4
InChi [?]:
InChI=1/C18H26N2/c1-13(20-12-14-3-2-4-19-11-14)18-8-15-5-16(9-18)7-17(6-15)10-18/h2-4,11,13,15-17,20H,5-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,6,9,11,8,4,12,20,14,2,15,7,5,10,3,19,13/E:(5,6,7)(8,9,10)(15,16,17)/rA:20cCCCCCCCCCCCCNCCCCCNC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26N2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.77263 |
Area: | 454.28 |
Solvation: | -1.58438 |
Coulombic: | -15.0167 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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