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Chemical ID: 4121435
Chemical ID:
4121435
Name [?]:
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
SMILES [?]:
COc1ccc(cc1)CNCc2ccc(cc2)SC
InChi [?]:
InChI=1/C16H19NOS/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,5,7,13,17,4,8,14,16,9,11,6,12,3,15,10,2,18/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCOCCCCCCCNCCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NOS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36188 |
Area: | 498.326 |
Solvation: | -3.09628 |
Coulombic: | -18.7902 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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