N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine

C16H22BrNO3 — CID 79538274

IUPACN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CNC(C)c1cc2cc(Br)ccc2o1)OCC
InChIInChI=1S/C16H22BrNO3/c1-4-19-16(20-5-2)10-18-11(3)15-9-12-8-13(17)6-7-14(12)21-15/h6-9,11,16,18H,4-5,10H2,1-3H3
InChIKeyVNYUMVRBKMWGHN-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.24
Rot. Bonds8

About N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine (PubChem CID 79538274) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
PubChem CID79538274
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CNC(C)c1cc2cc(Br)ccc2o1)OCC
InChIInChI=1S/C16H22BrNO3/c1-4-19-16(20-5-2)10-18-11(3)15-9-12-8-13(17)6-7-14(12)21-15/h6-9,11,16,18H,4-5,10H2,1-3H3
InChIKeyVNYUMVRBKMWGHN-UHFFFAOYSA-N
XLogP4.24
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43104320
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942
1-(5-bromo-1-benzofuran-2-yl)-N-(cyclohexylmethyl)ethanamine
CID 43371437
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 113464991
N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548377
1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62055857
1-(5-bromo-1-benzofuran-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
CID 103082635
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
1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 103921443
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine (CID 79538274) is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine is CCOC(CNC(C)c1cc2cc(Br)ccc2o1)OCC.
What is the InChIKey of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine?
The InChIKey is VNYUMVRBKMWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-4-19-16(20-5-2)10-18-11(3)15-9-12-8-13(17)6-7-14(12)21-15/h6-9,11,16,18H,4-5,10H2,1-3H3.
What are the key properties of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine?
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine has a molecular weight of 356.26 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 79538274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).