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Chemical ID: 4177789
Chemical ID:
4177789
Name [?]:
methyl 4-(p-tolylaminomethyl)benzoate
SMILES [?]:
Cc1ccc(cc1)NCc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C16H17NO2/c1-12-3-9-15(10-4-12)17-11-13-5-7-14(8-6-13)16(18)19-2/h3-10,17H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,3,7,11,15,12,14,4,6,9,2,10,13,5,16,8,17,18/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCCCCCCCNCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7791 |
Area: | 476.58 |
Solvation: | -2.13542 |
Coulombic: | -33.7177 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 255.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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