5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one

C15H23NO — CID 115236544

IUPAC5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1ccc(C)c(C)c1C
InChIInChI=1S/C15H23NO/c1-11-7-8-15(14(4)13(11)3)10-16-9-5-6-12(2)17/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyYNJFIRJHXDLSJA-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.07
Rot. Bonds6

About 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one

5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one (PubChem CID 115236544) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
PubChem CID115236544
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1ccc(C)c(C)c1C
InChIInChI=1S/C15H23NO/c1-11-7-8-15(14(4)13(11)3)10-16-9-5-6-12(2)17/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyYNJFIRJHXDLSJA-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dimethoxy-3-methylphenyl)methylamino]pentan-2-one
CID 115236495
4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
CID 115218755
1-(2,3,4-trimethylphenyl)propan-2-one
CID 71371849
methyl 2-[(2,3,4-trimethylphenyl)methylamino]acetate
CID 115232918
1-[2-(2,3,4-trimethylphenyl)ethylamino]propan-2-one
CID 115235084
5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
CID 115236437
[(2,3,4-trimethylphenyl)methylamino]methanethiol
CID 115228002
N'-[(2,3,4-trimethylphenyl)methyl]methanediamine
CID 115225803
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
N'-[(2,3,4-trimethylphenyl)methyl]oxamide
CID 115191898

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one?
The IUPAC name of 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one (CID 115236544) is 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one.
What is the SMILES notation for 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one?
The canonical SMILES for 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one is CC(=O)CCCNCc1ccc(C)c(C)c1C.
What is the InChIKey of 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one?
The InChIKey is YNJFIRJHXDLSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-11-7-8-15(14(4)13(11)3)10-16-9-5-6-12(2)17/h7-8,16H,5-6,9-10H2,1-4H3.
What are the key properties of 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one?
5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one has a molecular weight of 233.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one is sourced from PubChem (CID 115236544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).