4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one

C15H23NO2 — CID 115235635

IUPAC4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
SMILESCOc1ccc(C(C)C)cc1CNCCC(C)=O
InChIInChI=1S/C15H23NO2/c1-11(2)13-5-6-15(18-4)14(9-13)10-16-8-7-12(3)17/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyYHWWBULSDXMBGO-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.89
Rot. Bonds7

About 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one

4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one (PubChem CID 115235635) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
PubChem CID115235635
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
SMILESCOc1ccc(C(C)C)cc1CNCCC(C)=O
InChIInChI=1S/C15H23NO2/c1-11(2)13-5-6-15(18-4)14(9-13)10-16-8-7-12(3)17/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyYHWWBULSDXMBGO-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
CID 115227896
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-(methylamino)propanamide
CID 115153227
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
1-[(2-methoxy-4-propan-2-ylphenyl)methylamino]propan-2-one
CID 115234731
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
CID 115167149
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
CID 54410073

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one?
The IUPAC name of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one (CID 115235635) is 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one.
What is the SMILES notation for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one?
The canonical SMILES for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one is COc1ccc(C(C)C)cc1CNCCC(C)=O.
What is the InChIKey of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one?
The InChIKey is YHWWBULSDXMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)13-5-6-15(18-4)14(9-13)10-16-8-7-12(3)17/h5-6,9,11,16H,7-8,10H2,1-4H3.
What are the key properties of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one?
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one has a molecular weight of 249.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 115235635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).