2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one

C17H18FNO2 — CID 46307899

IUPAC2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
SMILESCCC(Oc1ccc(C)cc1N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-3-15(17(20)12-5-7-13(18)8-6-12)21-16-9-4-11(2)10-14(16)19/h4-10,15H,3,19H2,1-2H3
InChIKeyFBEGZSHYOJZDRO-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.76
Rot. Bonds5

About 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one

2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one (PubChem CID 46307899) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
PubChem CID46307899
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
SMILESCCC(Oc1ccc(C)cc1N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-3-15(17(20)12-5-7-13(18)8-6-12)21-16-9-4-11(2)10-14(16)19/h4-10,15H,3,19H2,1-2H3
InChIKeyFBEGZSHYOJZDRO-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-methylphenoxy)-1-(4-ethylphenyl)butan-1-one
CID 46307783
2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
CID 46307916
2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 46307920
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)butan-1-one
CID 46307359
2-(2-amino-4-methylphenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307778
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
CID 46307411
2-(2-aminophenoxy)-1-(4-methylphenyl)pentan-1-one
CID 46307329
2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
CID 87293830
2-(2-amino-5-fluorophenoxy)butanoic acid
CID 64669488
N-(4-fluorophenyl)-2-(4-methyl-2-nitrophenoxy)butanamide
CID 16960995

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one (CID 46307899) is 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one is CCC(Oc1ccc(C)cc1N)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is FBEGZSHYOJZDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-3-15(17(20)12-5-7-13(18)8-6-12)21-16-9-4-11(2)10-14(16)19/h4-10,15H,3,19H2,1-2H3.
What are the key properties of 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 287.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 46307899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).