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Chemical ID: 4473578
Chemical ID:
4473578
Name [?]:
4-bromo-N-[(4-propoxyphenyl)methyl]aniline
SMILES [?]:
CCCOc1ccc(cc1)CNc2ccc(cc2)Br
InChi [?]:
InChI=1/C16H18BrNO/c1-2-11-19-16-9-3-13(4-10-16)12-18-15-7-5-14(17)6-8-15/h3-10,18H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,9,15,17,14,18,6,10,3,11,8,16,13,5,19,12,4/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCCCOCCCCCCCNCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0907 |
Area: | 498.23 |
Solvation: | -2.36503 |
Coulombic: | -21.7218 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 320.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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