1-(2,4,6-trimethoxyanilino)propan-2-one

C12H17NO4 — CID 115234477

IUPAC1-(2,4,6-trimethoxyanilino)propan-2-one
SMILESCOc1cc(OC)c(NCC(C)=O)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-8(14)7-13-12-10(16-3)5-9(15-2)6-11(12)17-4/h5-6,13H,7H2,1-4H3
InChIKeyFPXMUDLMPSGWLA-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.71
Rot. Bonds6

About 1-(2,4,6-trimethoxyanilino)propan-2-one

1-(2,4,6-trimethoxyanilino)propan-2-one (PubChem CID 115234477) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(2,4,6-trimethoxyanilino)propan-2-one.

Molecular Properties

Compound Name1-(2,4,6-trimethoxyanilino)propan-2-one
PubChem CID115234477
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(2,4,6-trimethoxyanilino)propan-2-one
SMILESCOc1cc(OC)c(NCC(C)=O)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-8(14)7-13-12-10(16-3)5-9(15-2)6-11(12)17-4/h5-6,13H,7H2,1-4H3
InChIKeyFPXMUDLMPSGWLA-UHFFFAOYSA-N
XLogP1.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,6-trimethoxyanilino)acetaldehyde
CID 115222665
2-(2,4,6-trimethoxyanilino)ethanethiol
CID 115223691
(2,4,6-trimethoxyphenyl)carbamothioic S-acid
CID 115169717
1-(4,5-dimethoxy-2-methylanilino)propan-2-one
CID 115234469
2-oxo-2-(2,4,6-trimethoxyanilino)acetic acid
CID 82499633
3,5-dimethoxy-N-(2-oxopropyl)benzamide
CID 64996551
N-(2-chloro-4,6-dimethoxyphenyl)propanamide
CID 38114192
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
methyl 2-methyl-2-(2,4,6-trimethoxyphenyl)propanoate
CID 116963092
3-cyano-N-(2,4,6-trimethoxyphenyl)propanamide
CID 21469465
4-(2,4,6-trimethoxy-N-methylanilino)butan-2-one
CID 115235550
N-(2-acetamidoethyl)-2,4,6-trimethoxybenzamide
CID 110764655

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethoxyanilino)propan-2-one?
The IUPAC name of 1-(2,4,6-trimethoxyanilino)propan-2-one (CID 115234477) is 1-(2,4,6-trimethoxyanilino)propan-2-one.
What is the SMILES notation for 1-(2,4,6-trimethoxyanilino)propan-2-one?
The canonical SMILES for 1-(2,4,6-trimethoxyanilino)propan-2-one is COc1cc(OC)c(NCC(C)=O)c(OC)c1.
What is the InChIKey of 1-(2,4,6-trimethoxyanilino)propan-2-one?
The InChIKey is FPXMUDLMPSGWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(14)7-13-12-10(16-3)5-9(15-2)6-11(12)17-4/h5-6,13H,7H2,1-4H3.
What are the key properties of 1-(2,4,6-trimethoxyanilino)propan-2-one?
1-(2,4,6-trimethoxyanilino)propan-2-one has a molecular weight of 239.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethoxyanilino)propan-2-one is sourced from PubChem (CID 115234477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).