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Chemical ID: 6935586
Chemical ID:
6935586
Name [?]:
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-butan-1-one
SMILES [?]:
CCC(C)(C)C(=O)N1CCc2ccccc2C1
InChi [?]:
InChI=1/C15H21NO/c1-4-15(2,3)14(17)16-10-9-12-7-5-6-8-13(12)11-16/h5-8H,4,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,13,14,12,15,10,9,17,11,16,6,3,8,7/E:(2,3)/rA:17nCCCCCCONCCCCCCCCC/rB:s1;s2;s3;s3;s3;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s8s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO |
All Atoms: | 38 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.35962 |
Area: | 405.235 |
Solvation: | -1.77127 |
Coulombic: | -18.3124 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 231.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.72 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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