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Chemical ID: 5237346
Chemical ID:
5237346
Name [?]:
4-nitro-N-(3-phenylpropyl)aniline
SMILES [?]:
c1ccc(cc1)CCCNc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H16N2O2/c18-17(19)15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,8,3,5,7,12,16,13,15,9,4,11,14,10,17,18,19/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:17.5/rA:19nCCCCCCCCCNCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.25964 |
Area: | 477.755 |
Solvation: | -6.68422 |
Coulombic: | -25.7276 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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