N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine

C14H14BrNO — CID 114414981

IUPACN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H14BrNO/c1-4-9(2)16-10(3)14-8-11-7-12(15)5-6-13(11)17-14/h1,5-10,16H,2-3H3
InChIKeyUSEWSFAATAVCEF-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.87
Rot. Bonds3

About N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine (PubChem CID 114414981) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine
PubChem CID114414981
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H14BrNO/c1-4-9(2)16-10(3)14-8-11-7-12(15)5-6-13(11)17-14/h1,5-10,16H,2-3H3
InChIKeyUSEWSFAATAVCEF-UHFFFAOYSA-N
XLogP3.87
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylpentan-2-amine
CID 43371885
5-bromo-2-(1-bromoethyl)-1-benzofuran
CID 43141444
(1S)-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1-pyridin-2-ylethanamine
CID 81392904
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
4-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]phenol
CID 43742780
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 113464991
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline
CID 43098399
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749723
1-(5-bromo-1-benzofuran-2-yl)-N-(cyclohexylmethyl)ethanamine
CID 43371437
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine (CID 114414981) is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1cc2cc(Br)ccc2o1.
What is the InChIKey of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine?
The InChIKey is USEWSFAATAVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-4-9(2)16-10(3)14-8-11-7-12(15)5-6-13(11)17-14/h1,5-10,16H,2-3H3.
What are the key properties of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine?
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine has a molecular weight of 292.18 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114414981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).