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Chemical ID: 7102303
Chemical ID:
7102303
Name [?]:
N-[(2-benzyloxy-3-ethoxy-phenyl)methyl]butan-2-amine
SMILES [?]:
CCC(C)NCc1cccc(c1OCc2ccccc2)OCC
InChi [?]:
InChI=1/C20H27NO2/c1-4-16(3)21-14-18-12-9-13-19(22-5-2)20(18)23-15-17-10-7-6-8-11-17/h6-13,16,21H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,4,2,22,18,17,19,9,16,20,8,10,6,14,3,15,7,11,12,5,21,13/E:(7,8)(10,11)/rA:23cCCCCNCCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27NO2 |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.09957 |
Area: | 541.458 |
Solvation: | -4.43689 |
Coulombic: | -26.4413 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 313.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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