Chemical ID: 4241600

c1cc(cc(c1)Br)OCCN2CCCCCC2
Chemical ID:
4241600
Name [?]:
1-[2-(3-bromophenoxy)ethyl]azepane
SMILES [?]:
c1cc(cc(c1)Br)OCCN2CCCCCC2
InChi [?]:
InChI=1/C14H20BrNO/c15-13-6-5-7-14(12-13)17-11-10-16-8-3-1-2-4-9-16/h5-7,12H,1-4,8-11H2
InChi Info:
AuxInfo=1/0/N:14,15,13,16,1,6,2,12,17,10,9,4,5,3,7,11,8/E:(1,2)(3,4)(8,9)/rA:17nCCCCCCBrOCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H20BrNO
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.45506
Area:442.668
Solvation:-2.61163
Coulombic:-13.3543
Bond Count [?]
All:18
Single:15
Double:3
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:298.219
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.81
LogP (Chemaxon):3.68

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Descriptor Annotations

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