5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one

C13H18FNO — CID 115236437

IUPAC5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C13H18FNO/c1-10-8-12(5-6-13(10)14)9-15-7-3-4-11(2)16/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyFZLMCUBWXFVJLM-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.59
Rot. Bonds6

About 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one

5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one (PubChem CID 115236437) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
PubChem CID115236437
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C13H18FNO/c1-10-8-12(5-6-13(10)14)9-15-7-3-4-11(2)16/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyFZLMCUBWXFVJLM-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
5-[(4-methoxyphenyl)methylamino]pentan-2-one
CID 115236436

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one?
The IUPAC name of 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one (CID 115236437) is 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one.
What is the SMILES notation for 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one?
The canonical SMILES for 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one is CC(=O)CCCNCc1ccc(F)c(C)c1.
What is the InChIKey of 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one?
The InChIKey is FZLMCUBWXFVJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-10-8-12(5-6-13(10)14)9-15-7-3-4-11(2)16/h5-6,8,15H,3-4,7,9H2,1-2H3.
What are the key properties of 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one?
5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one has a molecular weight of 223.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one is sourced from PubChem (CID 115236437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).