56570-54-8
C₁₁H₁₉NO·181.270 g/mol·CID 143371
IUPAC: 5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one
Also known as: 5,5-Dimethyl-3-(n-propylamino)cyclohex-2-en-1-one, DTXSID30205127, RefChem:298379, DTXCID30127618, 5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one (+9 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
181.270g/mol
Exact Mass
181.146664Da
Monoisotopic Mass
181.146664Da
XLogP
2.3
Polar Surface Area
29.1Ų
Complexity
228
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
2
Rotatable Bonds
3
Heavy Atoms
13
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 181.3 g/mol
MW ≤ 500
✓ 2.3
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C11H19NO/c1-4-5-12-9-6-10(13)8-11(2,3)7-9/h6,12H,4-5,7-8H2,1-3H3
Isomers8 compounds with formula C₁₁H₁₉NO
benzyl(trimethyl)azanium;methanolate
CID 8504 · 181.3 g/mol
(2R)-2,8-dimethyl-3-methylidene-1-oxa-8-azaspiro[4.5]decane
CID 10313386 · 181.3 g/mol
N-ethylnona-2,6-dienamide
CID 57351458 · 181.3 g/mol
(2E,6Z)-N-ethylnona-2,6-dienamide
CID 11309884 · 181.3 g/mol
4-(cyclohepten-1-yl)morpholine
CID 306092 · 181.3 g/mol
2-butyl-4,5-diethyl-1,3-oxazole
CID 525778 · 181.3 g/mol
2-butyl-5-methyl-4-propyl-1,3-oxazole
CID 525779 · 181.3 g/mol
2-hexyl-4,5-dimethyl-1,3-oxazole
CID 525781 · 181.3 g/mol