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Chemical ID: 7102894
Chemical ID:
7102894
Name [?]:
N-[(5-bromo-2-ethoxy-phenyl)methyl]butan-2-amine
SMILES [?]:
CCC(C)NCc1cc(ccc1OCC)Br
InChi [?]:
InChI=1/C13H20BrNO/c1-4-10(3)15-9-11-8-12(14)6-7-13(11)16-5-2/h6-8,10,15H,4-5,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,4,2,14,10,11,8,6,3,7,9,12,16,5,13/rA:16cCCCCNCCCCCCCOCCBr/rB:s1;s2;s3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO |
All Atoms: | 36 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.81012 |
Area: | 446.172 |
Solvation: | -2.34419 |
Coulombic: | -17.1955 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.208 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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