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Chemical ID: 7108961
Chemical ID:
7108961
Name [?]:
N-[(5-chloro-2-methoxy-phenyl)methyl]butan-2-amine
SMILES [?]:
CCC(C)NCc1cc(ccc1OC)Cl
InChi [?]:
InChI=1/C12H18ClNO/c1-4-9(2)14-8-10-7-11(13)5-6-12(10)15-3/h5-7,9,14H,4,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,14,2,10,11,8,6,3,7,9,12,15,5,13/rA:15cCCCCNCCCCCCCOCCl/rB:s1;s2;s3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s9;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18ClNO |
All Atoms: | 33 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.10265 |
Area: | 423.913 |
Solvation: | -2.49518 |
Coulombic: | -17.2071 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 227.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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