Chemical ID: 4412807

C=CCNCCCCOc1ccc(cc1Cl)Br
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

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Descriptor Annotations

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