3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane

C39H64BrNO2 — CID 163866022

IUPAC3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
SMILESC.C.C1CCCCC1.CCC(Br)C(=O)Cc1c(C)cccc1C.CCC(C(=O)Cc1c(C)cccc1C)N1CCCCC1
InChIInChI=1S/C18H27NO.C13H17BrO.C6H12.2CH4/c1-4-17(19-11-6-5-7-12-19)18(20)13-16-14(2)9-8-10-15(16)3;1-4-12(14)13(15)8-11-9(2)6-5-7-10(11)3;1-2-4-6-5-3-1;;/h8-10,17H,4-7,11-13H2,1-3H3;5-7,12H,4,8H2,1-3H3;1-6H2;2*1H4
InChIKeyPGRJWQROSDYXPJ-UHFFFAOYSA-N
MW658.85 g/mol
LogP10.88
Rot. Bonds9

About 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane

3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane (PubChem CID 163866022) has the molecular formula C39H64BrNO2 and a molecular weight of 658.85 g/mol. Its IUPAC name is 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane.

Molecular Properties

Compound Name3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
PubChem CID163866022
Molecular FormulaC39H64BrNO2
Molecular Weight658.85 g/mol
Exact Mass657.41
IUPAC Name3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
SMILESC.C.C1CCCCC1.CCC(Br)C(=O)Cc1c(C)cccc1C.CCC(C(=O)Cc1c(C)cccc1C)N1CCCCC1
InChIInChI=1S/C18H27NO.C13H17BrO.C6H12.2CH4/c1-4-17(19-11-6-5-7-12-19)18(20)13-16-14(2)9-8-10-15(16)3;1-4-12(14)13(15)8-11-9(2)6-5-7-10(11)3;1-2-4-6-5-3-1;;/h8-10,17H,4-7,11-13H2,1-3H3;5-7,12H,4,8H2,1-3H3;1-6H2;2*1H4
InChIKeyPGRJWQROSDYXPJ-UHFFFAOYSA-N
XLogP10.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide
CID 158814047
1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
CID 159043277
1-(2,6-dimethylphenyl)-3-(1-methylpiperidin-1-ium-1-yl)pentan-2-one
CID 147604374
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)pentan-2-one
CID 159106976
2-(azocan-1-yl)butanoic acid
CID 43808973
2-bromo-1-(2-chloro-6-methylphenyl)hexan-3-one
CID 66248813
(2R)-3-(2,6-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100552037
chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate
CID 159806132
1-cyclopropyl-3-(2,6-dimethylphenyl)-1-hydroxypropan-2-one
CID 103455788
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 116751104
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane?
The IUPAC name of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane (CID 163866022) is 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane.
What is the SMILES notation for 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane?
The canonical SMILES for 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane is C.C.C1CCCCC1.CCC(Br)C(=O)Cc1c(C)cccc1C.CCC(C(=O)Cc1c(C)cccc1C)N1CCCCC1.
What is the InChIKey of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane?
The InChIKey is PGRJWQROSDYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C13H17BrO.C6H12.2CH4/c1-4-17(19-11-6-5-7-12-19)18(20)13-16-14(2)9-8-10-15(16)3;1-4-12(14)13(15)8-11-9(2)6-5-7-10(11)3;1-2-4-6-5-3-1;;/h8-10,17H,4-7,11-13H2,1-3H3;5-7,12H,4,8H2,1-3H3;1-6H2;2*1H4.
What are the key properties of 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane?
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane has a molecular weight of 658.85 g/mol, XLogP of 10.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane is sourced from PubChem (CID 163866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).