2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine

C13H13Br2NO — CID 113464991

IUPAC2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H13Br2NO/c1-8(14)7-16-9(2)13-6-10-5-11(15)3-4-12(10)17-13/h3-6,9,16H,1,7H2,2H3
InChIKeyZIFHVQABLYDFCW-UHFFFAOYSA-N
MW359.06 g/mol
LogP4.75
Rot. Bonds4

About 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine

2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine (PubChem CID 113464991) has the molecular formula C13H13Br2NO and a molecular weight of 359.06 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
PubChem CID113464991
Molecular FormulaC13H13Br2NO
Molecular Weight359.06 g/mol
Exact Mass356.94
IUPAC Name2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C13H13Br2NO/c1-8(14)7-16-9(2)13-6-10-5-11(15)3-4-12(10)17-13/h3-6,9,16H,1,7H2,2H3
InChIKeyZIFHVQABLYDFCW-UHFFFAOYSA-N
XLogP4.75
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-2-bromoprop-2-en-1-amine
CID 115717326
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942
1-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43104320
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
CID 79538274
1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62055857
1-(5-bromo-1-benzofuran-2-yl)-N-(cyclohexylmethyl)ethanamine
CID 43371437
1-(5-bromo-1-benzofuran-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
CID 103082635
1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 103921443
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207318
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylpentan-2-amine
CID 43371885
(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol
CID 99820700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine (CID 113464991) is 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine is C=C(Br)CNC(C)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine?
The InChIKey is ZIFHVQABLYDFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO/c1-8(14)7-16-9(2)13-6-10-5-11(15)3-4-12(10)17-13/h3-6,9,16H,1,7H2,2H3.
What are the key properties of 2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine?
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine has a molecular weight of 359.06 g/mol, XLogP of 4.75, 4 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]prop-2-en-1-amine is sourced from PubChem (CID 113464991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).