N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine

C16H22BrNO2 — CID 104756798

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine
SMILESBrc1cc2c(c(CNCCC3CCCCO3)c1)OCC2
InChIInChI=1S/C16H22BrNO2/c17-14-9-12-5-8-20-16(12)13(10-14)11-18-6-4-15-3-1-2-7-19-15/h9-10,15,18H,1-8,11H2
InChIKeyIOZPXGRFMLAKGS-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.43
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 104756798) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID104756798
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine
SMILESBrc1cc2c(c(CNCCC3CCCCO3)c1)OCC2
InChIInChI=1S/C16H22BrNO2/c17-14-9-12-5-8-20-16(12)13(10-14)11-18-6-4-15-3-1-2-7-19-15/h9-10,15,18H,1-8,11H2
InChIKeyIOZPXGRFMLAKGS-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
CID 104541265
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol
CID 104543058
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-methyloxolan-2-yl)methanamine
CID 104702213
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
CID 104754801
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]cyclopentyl]methanol
CID 104756185

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine (CID 104756798) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine is Brc1cc2c(c(CNCCC3CCCCO3)c1)OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is IOZPXGRFMLAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-14-9-12-5-8-20-16(12)13(10-14)11-18-6-4-15-3-1-2-7-19-15/h9-10,15,18H,1-8,11H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 340.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 104756798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).