2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline

C17H15Br2NO — CID 43098399

IUPAC2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2cc3cc(Br)ccc3o2)c(Br)c1
InChIInChI=1S/C17H15Br2NO/c1-10-3-5-15(14(19)7-10)20-11(2)17-9-12-8-13(18)4-6-16(12)21-17/h3-9,11,20H,1-2H3
InChIKeyAYZFZJBEEMOKCW-UHFFFAOYSA-N
MW409.12 g/mol
LogP6.44
Rot. Bonds3

About 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline

2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline (PubChem CID 43098399) has the molecular formula C17H15Br2NO and a molecular weight of 409.12 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline
PubChem CID43098399
Molecular FormulaC17H15Br2NO
Molecular Weight409.12 g/mol
Exact Mass406.95
IUPAC Name2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2cc3cc(Br)ccc3o2)c(Br)c1
InChIInChI=1S/C17H15Br2NO/c1-10-3-5-15(14(19)7-10)20-11(2)17-9-12-8-13(18)4-6-16(12)21-17/h3-9,11,20H,1-2H3
InChIKeyAYZFZJBEEMOKCW-UHFFFAOYSA-N
XLogP6.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.12
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-2,4-dibromoaniline
CID 43683127
N-[1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-methylaniline
CID 43122562
4-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]phenol
CID 43742780
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 63476843
5-bromo-2-(1-bromoethyl)-1-benzofuran
CID 43141444
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine
CID 114414981
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylpentan-2-amine
CID 43371885
2-bromo-4-methyl-N-(3-methylbutan-2-yl)aniline
CID 43099892
1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62055857
2-[1-(1-benzofuran-2-yl)ethylamino]-N-(2-bromo-4-methylphenyl)acetamide
CID 112801581

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline (CID 43098399) is 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline is Cc1ccc(NC(C)c2cc3cc(Br)ccc3o2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline?
The InChIKey is AYZFZJBEEMOKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO/c1-10-3-5-15(14(19)7-10)20-11(2)17-9-12-8-13(18)4-6-16(12)21-17/h3-9,11,20H,1-2H3.
What are the key properties of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline?
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline has a molecular weight of 409.12 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 43098399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).