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Chemical ID: 4412807
Chemical ID:
4412807
Name [?]:
N-allyl-4-(4-bromo-2-chloro-phenoxy)-butan-1-amine
SMILES [?]:
C=CCNCCCCOc1ccc(cc1Cl)Br
InChi [?]:
InChI=1/C13H17BrClNO/c1-2-7-16-8-3-4-9-17-13-6-5-11(14)10-12(13)15/h2,5-6,10,16H,1,3-4,7-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,7,12,11,3,5,8,14,13,15,10,17,16,4,9/rA:17nCCCNCCCCOCCCCCCClBr/rB:d1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17BrClNO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0514 |
Area: | 495.713 |
Solvation: | -2.3414 |
Coulombic: | -19.3509 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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