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Chemical ID: 5829646
Chemical ID:
5829646
Name [?]:
2-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILES [?]:
CCc1ccc(cc1)CN2CCc3ccccc3C2
InChi [?]:
InChI=1/C18H21N/c1-2-15-7-9-16(10-8-15)13-19-12-11-17-5-3-4-6-18(17)14-19/h3-10H,2,11-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,16,14,17,4,8,5,7,12,11,9,19,3,6,13,18,10/E:(7,8)(9,10)/rA:19cCCCCCCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.75881 |
Area: | 453.749 |
Solvation: | -1.58492 |
Coulombic: | -8.08088 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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