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Chemical ID: 7968048
Chemical ID:
7968048
Name [?]:
N-[(3,5-dimethoxyphenyl)methyl]methanamine
SMILES [?]:
CNCc1cc(cc(c1)OC)OC
InChi [?]:
InChI=1/C10H15NO2/c1-11-7-8-4-9(12-2)6-10(5-8)13-3/h4-6,11H,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,13,9,5,7,3,4,8,6,2,10,12/E:(2,3)(4,5)(9,10)(12,13)/rA:13nCNCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s6;s12;/rC:-.0178,1.4648,.0101;.0021,-.0041,.002;.6996,-.41,-1.2254;.7558,-1.9143,-1.2971;1.8212,-2.5922,-.7362;1.8753,-3.9773,-.801;.8593,-4.681,-1.4291;-.2086,-3.9985,-1.9911;-.2609,-2.6136,-1.9188;-1.2059,-4.6854,-2.6078;-.8721,-6.0717,-2.5135;2.9236,-4.6435,-.2495;2.6939,-6.0355,-.4764;
Chemical Details
Atom Count
Formula: | C8H11BrN2S |
All Atoms: | 28 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.37835 |
Area: | 361.342 |
Solvation: | -3.65521 |
Coulombic: | -22.9162 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 181.232 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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