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Chemical ID: 5157361
Chemical ID:
5157361
Name [?]:
methyl 4-(2-amino-2-methyl-propyl)aminobenzoate
SMILES [?]:
CC(C)(CNc1ccc(cc1)C(=O)OC)N
InChi [?]:
InChI=1/C12H18N2O2/c1-12(2,13)8-14-10-6-4-9(5-7-10)11(15)16-3/h4-7,14H,8,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,15,8,10,7,11,4,9,6,12,2,16,5,13,14/E:(1,2)(4,5)(6,7)/rA:16nCCCCNCCCCCCCOOCN/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49086 |
Area: | 428.02 |
Solvation: | -2.20963 |
Coulombic: | -44.0194 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.284 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.71 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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