1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one

C13H18BrNO2 — CID 116562954

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-6-15-9-11(16)7-10-4-5-13(17-2)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyYDQNSHRETICSGA-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.57
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one

1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one (PubChem CID 116562954) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
PubChem CID116562954
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-6-15-9-11(16)7-10-4-5-13(17-2)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyYDQNSHRETICSGA-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.57
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

1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562712
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
CID 116553852
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
N-[2-[2-(3-bromo-4-methoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65303163
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 60670069
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one (CID 116562954) is 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one is CCCNCC(=O)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one?
The InChIKey is YDQNSHRETICSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-6-15-9-11(16)7-10-4-5-13(17-2)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one?
1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one is sourced from PubChem (CID 116562954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).