1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one

C11H16BrNO2 — CID 116558201

IUPAC1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1occc1Br
InChIInChI=1S/C11H16BrNO2/c1-8(2)13-6-3-4-10(14)11-9(12)5-7-15-11/h5,7-8,13H,3-4,6H2,1-2H3
InChIKeyKKMCTDSCIDAMPN-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.00
Rot. Bonds6

About 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one

1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 116558201) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID116558201
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1occc1Br
InChIInChI=1S/C11H16BrNO2/c1-8(2)13-6-3-4-10(14)11-9(12)5-7-15-11/h5,7-8,13H,3-4,6H2,1-2H3
InChIKeyKKMCTDSCIDAMPN-UHFFFAOYSA-N
XLogP3.00
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-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

1-(3-bromofuran-2-yl)butan-1-one
CID 63941447
1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
CID 116558286
1-(3-bromofuran-2-yl)-3-propoxypropan-1-one
CID 105101655
1-(3-bromofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 65138462
1-(2-bromophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558152
N-(3-aminobutyl)-3-bromofuran-2-carboxamide;hydrochloride
CID 119497771
N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 63334817
1-(3-bromofuran-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 63943802
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
CID 116558293
8-[(3-bromofuran-2-carbonyl)amino]octanoic acid
CID 120535676
1-(3-bromofuran-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 63943212
3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide
CID 130659208

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one (CID 116558201) is 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)c1occc1Br.
What is the InChIKey of 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is KKMCTDSCIDAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-8(2)13-6-3-4-10(14)11-9(12)5-7-15-11/h5,7-8,13H,3-4,6H2,1-2H3.
What are the key properties of 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one?
1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 274.16 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuran-2-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 116558201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).