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Chemical ID: 4496754
Chemical ID:
4496754
Name [?]:
9-(2-benzylaminoethyl)purin-6-amine
SMILES [?]:
c1ccc(cc1)CNCCn2cnc3c2ncnc3N
InChi [?]:
InChI=1/C14H16N6/c15-13-12-14(18-9-17-13)20(10-19-12)7-6-16-8-11-4-2-1-3-5-11/h1-5,9-10,16H,6-8H2,(H2,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,9,10,7,17,12,4,14,19,15,20,8,18,16,13,11/E:(2,3)(4,5)/rA:20nCCCCCCCNCCNCNCCNCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;s11s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75654 |
Area: | 482.293 |
Solvation: | -2.30078 |
Coulombic: | -49.9169 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.317 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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