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Chemical ID: 7108597
Chemical ID:
7108597
Name [?]:
2,4,4-trimethyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
SMILES [?]:
CC(C)(C)CC(C)(C)NCc1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H24N2O2/c1-14(2,3)11-15(4,5)16-10-12-7-6-8-13(9-12)17(18)19/h6-9,16H,10-11H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,13,12,14,16,10,5,11,15,2,6,9,17,18,19/E:(1,2,3)(4,5)(18,19)/CRV:17.5/rA:19nCCCCCCCCNCCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24N2O2 |
All Atoms: | 43 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.52203 |
Area: | 464.758 |
Solvation: | -6.09692 |
Coulombic: | -22.916 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 264.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.64 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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