5-(2,6-dimethylanilino)-4-hydroxypentan-2-one

C13H19NO2 — CID 175538746

IUPAC5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
SMILESCC(=O)CC(O)CNc1c(C)cccc1C
InChIInChI=1S/C13H19NO2/c1-9-5-4-6-10(2)13(9)14-8-12(16)7-11(3)15/h4-6,12,14,16H,7-8H2,1-3H3
InChIKeyIIUQCVGFHAWLFF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.06
Rot. Bonds5

About 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one

5-(2,6-dimethylanilino)-4-hydroxypentan-2-one (PubChem CID 175538746) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one.

Molecular Properties

Compound Name5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
PubChem CID175538746
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
SMILESCC(=O)CC(O)CNc1c(C)cccc1C
InChIInChI=1S/C13H19NO2/c1-9-5-4-6-10(2)13(9)14-8-12(16)7-11(3)15/h4-6,12,14,16H,7-8H2,1-3H3
InChIKeyIIUQCVGFHAWLFF-UHFFFAOYSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55061574
methyl 3-(2,6-dimethylanilino)-2-methylpropanoate
CID 82316678
2-(2,6-dimethylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 62330797
1-(2,6-dimethylanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 62332238
4-(2,6-dimethylphenyl)pentan-2-one
CID 21241886
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
1-(2,6-dimethylanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62332086
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid
CID 70621900
2-(2,6-dimethylanilino)-N-[2-(2-methylpropylamino)-2-oxoethyl]acetamide
CID 71998712
1-(2,6-dimethylanilino)-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 62332087
3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
CID 115122881

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one?
The IUPAC name of 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one (CID 175538746) is 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one.
What is the SMILES notation for 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one?
The canonical SMILES for 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one is CC(=O)CC(O)CNc1c(C)cccc1C.
What is the InChIKey of 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one?
The InChIKey is IIUQCVGFHAWLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-5-4-6-10(2)13(9)14-8-12(16)7-11(3)15/h4-6,12,14,16H,7-8H2,1-3H3.
What are the key properties of 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one?
5-(2,6-dimethylanilino)-4-hydroxypentan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylanilino)-4-hydroxypentan-2-one is sourced from PubChem (CID 175538746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).