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Chemical ID: 4413558
Chemical ID:
4413558
Name [?]:
1-[2-(3-bromophenoxy)ethyl]pyrrolidine
SMILES [?]:
c1cc(cc(c1)Br)OCCN2CCCC2
InChi [?]:
InChI=1/C12H16BrNO/c13-11-4-3-5-12(10-11)15-9-8-14-6-1-2-7-14/h3-5,10H,1-2,6-9H2
InChi Info:
AuxInfo=1/0/N:13,14,1,6,2,12,15,10,9,4,5,3,7,11,8/E:(1,2)(6,7)/rA:15nCCCCCCBrOCCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s11s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53316 |
Area: | 409.693 |
Solvation: | -2.70917 |
Coulombic: | -12.7186 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.166 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.09 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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