1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone

C20H25NO — CID 46537993

IUPAC1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CNc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C20H25NO/c1-12-7-13(2)9-18(8-12)21-11-19-14(3)10-15(4)20(16(19)5)17(6)22/h7-10,21H,11H2,1-6H3
InChIKeyDCMHOTUPCNOTDH-UHFFFAOYSA-N
MW295.43 g/mol
LogP5.04
Rot. Bonds4

About 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 46537993) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID46537993
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CNc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C20H25NO/c1-12-7-13(2)9-18(8-12)21-11-19-14(3)10-15(4)20(16(19)5)17(6)22/h7-10,21H,11H2,1-6H3
InChIKeyDCMHOTUPCNOTDH-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(3-acetyl-2,4,6-trimethylphenyl)methylamino]benzoate
CID 47013483
1-[3-[[2-(difluoromethoxy)anilino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 75402139
3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
1-(2,4,6-trimethyl-3-prop-2-enylphenyl)ethanone
CID 20647497
1-[3-[[bis(2-hydroxyethyl)amino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 110881157
1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone
CID 71881523
1-[3-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-2,4,6-trimethylphenyl]ethanone
CID 34811803
3-[(2,4,6-trimethylphenyl)methylamino]benzamide
CID 28650483
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
4-[(3,5-dimethylanilino)methyl]-2,6-dimethylphenol
CID 28932342
N-(4-acetyl-3,5-dimethylphenyl)acetamide;N-[4-(2-bromoacetyl)-3,5-dimethylphenyl]acetamide
CID 158943611

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone (CID 46537993) is 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CNc2cc(C)cc(C)c2)c1C.
What is the InChIKey of 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is DCMHOTUPCNOTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-12-7-13(2)9-18(8-12)21-11-19-14(3)10-15(4)20(16(19)5)17(6)22/h7-10,21H,11H2,1-6H3.
What are the key properties of 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 295.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 46537993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).