Chemical ID: 6935586

CCC(C)(C)C(=O)N1CCc2ccccc2C1
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

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Descriptor Annotations

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