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Chemical ID: 4121934
Chemical ID:
4121934
Name [?]:
2-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILES [?]:
COc1ccc(cc1)CCNCc2ccc(cc2)SC
InChi [?]:
InChI=1/C17H21NOS/c1-19-16-7-3-14(4-8-16)11-12-18-13-15-5-9-17(20-2)10-6-15/h3-10,18H,11-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,5,7,14,18,4,8,15,17,9,10,12,6,13,3,16,11,2,19/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCOCCCCCCCCNCCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NOS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1661 |
Area: | 524.947 |
Solvation: | -2.95758 |
Coulombic: | -19.1184 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 287.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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