1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone

C16H25NO3 — CID 110881157

IUPAC1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN(CCO)CCO)c1C
InChIInChI=1S/C16H25NO3/c1-11-9-12(2)16(14(4)20)13(3)15(11)10-17(5-7-18)6-8-19/h9,18-19H,5-8,10H2,1-4H3
InChIKeyFFFDRJRWHFJJNY-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.60
Rot. Bonds7

About 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 110881157) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID110881157
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN(CCO)CCO)c1C
InChIInChI=1S/C16H25NO3/c1-11-9-12(2)16(14(4)20)13(3)15(11)10-17(5-7-18)6-8-19/h9,18-19H,5-8,10H2,1-4H3
InChIKeyFFFDRJRWHFJJNY-UHFFFAOYSA-N
XLogP1.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Hexylphenyl)-3-[(2-hydroxyethyl)(methyl)amino]propan-1-one
CID 23635239
Ammonium, (4-biphenylcarbonylmethyl)dimethyl(2-hydroxyethyl)-, bromide
CID 54008
Benzamide, 4-(1,1-dimethylethyl)-N,N-bis(2-hydroxyethyl)-
CID 110070
N,N-diethyl-4-[oxo-(2,4,6-trimethylphenyl)methyl]benzamide
CID 869554
3-[Bis(2-hydroxyethyl)amino]-1-naphthalen-2-ylpropan-1-one
CID 46231457
3-[Benzyl(2-hydroxyethyl)amino]-1-phenylpropan-1-one
CID 46232284
1-Butanone, 4-((2-hydroxyethyl)amino)-1-(2,4,6-trimethylphenyl)-
CID 3072338
N-ethyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 39241640
3-[2-Hydroxyethyl(methyl)amino]phenalen-1-one
CID 145957284
2-benzoyl-N-(2-hydroxyethyl)-N-methylbenzamide
CID 90626
9H-Fluorene-2-carboxylic acid, 9-oxo-, (2-hydroxyethyl)(methyl)amide
CID 2141991
3,5-ditert-butyl-N,N-bis(2-hydroxyethyl)benzamide
CID 2337501

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone (CID 110881157) is 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CN(CCO)CCO)c1C.
What is the InChIKey of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is FFFDRJRWHFJJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-9-12(2)16(14(4)20)13(3)15(11)10-17(5-7-18)6-8-19/h9,18-19H,5-8,10H2,1-4H3.
What are the key properties of 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 279.38 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 110881157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).