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Chemical ID: 4411952
Chemical ID:
4411952
Name [?]:
4-(4-bromo-2-chloro-phenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILES [?]:
COCCNCCCCOc1ccc(cc1Cl)Br
InChi [?]:
InChI=1/C13H19BrClNO2/c1-17-9-7-16-6-2-3-8-18-13-5-4-11(14)10-12(13)15/h4-5,10,16H,2-3,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,13,12,6,4,9,3,15,14,16,11,18,17,5,2,10/rA:18nCOCCNCCCCOCCCCCCClBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19BrClNO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12039 |
Area: | 521.201 |
Solvation: | -3.90964 |
Coulombic: | -25.1358 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.652 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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