1-(3-amino-5-bromophenyl)-2-propoxyethanone

C11H14BrNO2 — CID 116597183

IUPAC1-(3-amino-5-bromophenyl)-2-propoxyethanone
SMILESCCCOCC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6H,2-3,7,13H2,1H3
InChIKeyFCUHVBONNFTHAG-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.64
Rot. Bonds5

About 1-(3-amino-5-bromophenyl)-2-propoxyethanone

1-(3-amino-5-bromophenyl)-2-propoxyethanone (PubChem CID 116597183) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 1-(3-amino-5-bromophenyl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(3-amino-5-bromophenyl)-2-propoxyethanone
PubChem CID116597183
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name1-(3-amino-5-bromophenyl)-2-propoxyethanone
SMILESCCCOCC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6H,2-3,7,13H2,1H3
InChIKeyFCUHVBONNFTHAG-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chlorophenyl)-2-propoxyethanone
CID 116597435
3-amino-5-bromo-N-(3-propoxypropyl)benzamide
CID 82949916
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-5-bromobenzamide
CID 106233317
1-(3-amino-5-bromophenyl)but-3-yn-1-one
CID 116597024
3-bromo-5-(propoxymethyl)aniline
CID 103350334
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
4-(2-propoxyacetyl)benzoic acid
CID 57076032
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone
CID 116601901
1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromophenyl)-2-propoxyethanone?
The IUPAC name of 1-(3-amino-5-bromophenyl)-2-propoxyethanone (CID 116597183) is 1-(3-amino-5-bromophenyl)-2-propoxyethanone.
What is the SMILES notation for 1-(3-amino-5-bromophenyl)-2-propoxyethanone?
The canonical SMILES for 1-(3-amino-5-bromophenyl)-2-propoxyethanone is CCCOCC(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of 1-(3-amino-5-bromophenyl)-2-propoxyethanone?
The InChIKey is FCUHVBONNFTHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6H,2-3,7,13H2,1H3.
What are the key properties of 1-(3-amino-5-bromophenyl)-2-propoxyethanone?
1-(3-amino-5-bromophenyl)-2-propoxyethanone has a molecular weight of 272.14 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromophenyl)-2-propoxyethanone is sourced from PubChem (CID 116597183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).