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Chemical ID: 7104697
Chemical ID:
7104697
Name [?]:
N-[(3-nitrophenyl)methyl]-1-phenyl-ethanamine
SMILES [?]:
CC(c1ccccc1)NCc2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H16N2O2/c1-12(14-7-3-2-4-8-14)16-11-13-6-5-9-15(10-13)17(18)19/h2-10,12,16H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,13,12,4,8,14,16,10,2,11,3,15,9,17,18,19/E:(3,4)(7,8)(18,19)/CRV:17.5/rA:19cCCCCCCCCNCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O2 |
All Atoms: | 35 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.89399 |
Area: | 470.216 |
Solvation: | -6.86141 |
Coulombic: | -23.4133 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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