1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine

C13H14BrNO — CID 105108656

IUPAC1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)c1cc2cccc(Br)c2o1
InChIInChI=1S/C13H14BrNO/c1-3-5-11(15-2)12-8-9-6-4-7-10(14)13(9)16-12/h3-4,6-8,11,15H,1,5H2,2H3
InChIKeyKQLJTGHUDBHOMB-UHFFFAOYSA-N
MW280.17 g/mol
LogP4.03
Rot. Bonds4

About 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine

1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine (PubChem CID 105108656) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine
PubChem CID105108656
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)c1cc2cccc(Br)c2o1
InChIInChI=1S/C13H14BrNO/c1-3-5-11(15-2)12-8-9-6-4-7-10(14)13(9)16-12/h3-4,6-8,11,15H,1,5H2,2H3
InChIKeyKQLJTGHUDBHOMB-UHFFFAOYSA-N
XLogP4.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bromo-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65438862
1-(7-bromo-1-benzofuran-2-yl)-2-cyclopentyl-N-methylethanamine
CID 105139091
1-(7-bromo-1-benzofuran-2-yl)-2-cyclobutyl-N-methylethanamine
CID 105151800
1-(7-bromo-1-benzofuran-2-yl)-2-(furan-3-yl)-N-methylethanamine
CID 105177810
1-(7-bromo-1-benzofuran-2-yl)prop-2-en-1-ol
CID 105108452
1-(7-bromo-1-benzofuran-2-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 105150403
1-(7-bromo-1-benzofuran-2-yl)-N-methyl-3-thiophen-3-ylpropan-1-amine
CID 105147976
1-(7-bromo-1-benzofuran-2-yl)-1-(furan-2-yl)-N-methylmethanamine
CID 105147059
1-(7-bromo-1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 105097290
1-(7-bromo-1-benzofuran-2-yl)-5-methyl-N-propylhexan-1-amine
CID 105177238
1-(7-bromo-1-benzofuran-2-yl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 105138802
1-(7-bromo-1-benzofuran-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 65438864

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine (CID 105108656) is 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine is C=CCC(NC)c1cc2cccc(Br)c2o1.
What is the InChIKey of 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine?
The InChIKey is KQLJTGHUDBHOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-3-5-11(15-2)12-8-9-6-4-7-10(14)13(9)16-12/h3-4,6-8,11,15H,1,5H2,2H3.
What are the key properties of 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine?
1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine has a molecular weight of 280.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzofuran-2-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 105108656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).