1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

C17H16BrNO2 — CID 116602879

IUPAC1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESNc1ccc(Br)c(C(=O)CCc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C17H16BrNO2/c18-15-4-3-13(19)10-14(15)16(20)5-1-11-2-6-17-12(9-11)7-8-21-17/h2-4,6,9-10H,1,5,7-8,19H2
InChIKeyYIGMBCDJGVQIEK-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.78
Rot. Bonds4

About 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (PubChem CID 116602879) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
PubChem CID116602879
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
SMILESNc1ccc(Br)c(C(=O)CCc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C17H16BrNO2/c18-15-4-3-13(19)10-14(15)16(20)5-1-11-2-6-17-12(9-11)7-8-21-17/h2-4,6,9-10H,1,5,7-8,19H2
InChIKeyYIGMBCDJGVQIEK-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65447195
1-(2,5-dibromothiophen-3-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 107967603
4-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]aniline
CID 103009282
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 114974257
1-[5-(aminomethyl)furan-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116590101
1-(2-chloro-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65446250
1-(cyclopenten-1-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 103447993
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(furan-3-yl)propan-1-one
CID 65444924
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl 4-aminobenzoate
CID 65445543
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (CID 116602879) is 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is Nc1ccc(Br)c(C(=O)CCc2ccc3c(c2)CCO3)c1.
What is the InChIKey of 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
The InChIKey is YIGMBCDJGVQIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-4-3-13(19)10-14(15)16(20)5-1-11-2-6-17-12(9-11)7-8-21-17/h2-4,6,9-10H,1,5,7-8,19H2.
What are the key properties of 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?
1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one has a molecular weight of 346.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 116602879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).