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Chemical ID: 7102608
Chemical ID:
7102608
Name [?]:
N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]cyclopentanamine
SMILES [?]:
COc1cc(cc(c1OC)Br)CNC2CCCC2
InChi [?]:
InChI=1/C14H20BrNO2/c1-17-13-8-10(7-12(15)14(13)18-2)9-16-11-5-3-4-6-11/h7-8,11,16H,3-6,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,17,15,18,6,4,12,5,14,7,3,8,11,13,2,9/E:(3,4)(5,6)/rA:18nCOCCCCCCOCBrCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrNO2 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.88405 |
Area: | 465.519 |
Solvation: | -3.75393 |
Coulombic: | -24.4293 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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