1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one

C15H18BrNO2 — CID 116559463

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
SMILESO=C(CCNC1CC1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H18BrNO2/c16-12-7-10-4-6-19-15(10)11(8-12)9-14(18)3-5-17-13-1-2-13/h7-8,13,17H,1-6,9H2
InChIKeyGXSPIZYHLZZJTC-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.64
Rot. Bonds6

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one (PubChem CID 116559463) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
PubChem CID116559463
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
SMILESO=C(CCNC1CC1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H18BrNO2/c16-12-7-10-4-6-19-15(10)11(8-12)9-14(18)3-5-17-13-1-2-13/h7-8,13,17H,1-6,9H2
InChIKeyGXSPIZYHLZZJTC-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
CID 116563807
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566893
N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641277
1-(4-bromothiophen-2-yl)-4-(cyclopropylamino)butan-2-one
CID 116559386
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(2-methoxyethoxy)propan-2-one
CID 114032554
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one (CID 116559463) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one is O=C(CCNC1CC1)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one?
The InChIKey is GXSPIZYHLZZJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-12-7-10-4-6-19-15(10)11(8-12)9-14(18)3-5-17-13-1-2-13/h7-8,13,17H,1-6,9H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one has a molecular weight of 324.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one is sourced from PubChem (CID 116559463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).