3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one

C13H16BrNO3 — CID 116594227

IUPAC3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
SMILESCOCC(N)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H16BrNO3/c1-17-7-11(15)12(16)6-9-5-10(14)4-8-2-3-18-13(8)9/h4-5,11H,2-3,6-7,15H2,1H3
InChIKeyCDNVRVMWYVATRH-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.47
Rot. Bonds5

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

3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one (PubChem CID 116594227) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
PubChem CID116594227
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
SMILESCOCC(N)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H16BrNO3/c1-17-7-11(15)12(16)6-9-5-10(14)4-8-2-3-18-13(8)9/h4-5,11H,2-3,6-7,15H2,1H3
InChIKeyCDNVRVMWYVATRH-UHFFFAOYSA-N
XLogP1.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
CID 105126745
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)-3-ethyl-3-methoxypentan-2-one
CID 116747601
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
CID 114221889
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178502
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
CID 103491894
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566893
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methoxycyclohexyl)ethanone
CID 116748158
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-5-methoxy-4-methylpentan-2-amine
CID 105178495
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one?
The IUPAC name of 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one (CID 116594227) is 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one.
What is the SMILES notation for 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one?
The canonical SMILES for 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one is COCC(N)C(=O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one?
The InChIKey is CDNVRVMWYVATRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-7-11(15)12(16)6-9-5-10(14)4-8-2-3-18-13(8)9/h4-5,11H,2-3,6-7,15H2,1H3.
What are the key properties of 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one?
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one has a molecular weight of 314.18 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one is sourced from PubChem (CID 116594227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).