5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one

C15H23NO2 — CID 115236337

IUPAC5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
SMILESCOc1cc(C)c(N(C)CCCC(C)=O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-10-15(18-5)12(2)9-14(11)16(4)8-6-7-13(3)17/h9-10H,6-8H2,1-5H3
InChIKeyKLFSHPIKNLUHMG-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.12
Rot. Bonds6

About 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one

5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one (PubChem CID 115236337) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one.

Molecular Properties

Compound Name5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
PubChem CID115236337
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
SMILESCOc1cc(C)c(N(C)CCCC(C)=O)cc1C
InChIInChI=1S/C15H23NO2/c1-11-10-15(18-5)12(2)9-14(11)16(4)8-6-7-13(3)17/h9-10H,6-8H2,1-5H3
InChIKeyKLFSHPIKNLUHMG-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
5-(4-methoxy-N,2,3,6-tetramethylanilino)pentan-2-one
CID 115236416
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-1-ol
CID 115217502
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221393
6-(2-methoxy-4,5-dimethylphenyl)hexan-2-one
CID 98014751
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one?
The IUPAC name of 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one (CID 115236337) is 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one.
What is the SMILES notation for 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one?
The canonical SMILES for 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one is COc1cc(C)c(N(C)CCCC(C)=O)cc1C.
What is the InChIKey of 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one?
The InChIKey is KLFSHPIKNLUHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-10-15(18-5)12(2)9-14(11)16(4)8-6-7-13(3)17/h9-10H,6-8H2,1-5H3.
What are the key properties of 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one?
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one has a molecular weight of 249.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one is sourced from PubChem (CID 115236337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).