4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol

C13H18BrNO2 — CID 113403288

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H18BrNO2/c1-9(16)2-4-15-8-11-7-12(14)6-10-3-5-17-13(10)11/h6-7,9,15-16H,2-5,8H2,1H3
InChIKeyYLGFMJNMEFKSTL-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.24
Rot. Bonds5

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol

4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol (PubChem CID 113403288) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
PubChem CID113403288
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H18BrNO2/c1-9(16)2-4-15-8-11-7-12(14)6-10-3-5-17-13(10)11/h6-7,9,15-16H,2-5,8H2,1H3
InChIKeyYLGFMJNMEFKSTL-UHFFFAOYSA-N
XLogP2.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 104702388
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
CID 104747879
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104703029
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine
CID 113484937
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol (CID 113403288) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol is CC(O)CCNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol?
The InChIKey is YLGFMJNMEFKSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(16)2-4-15-8-11-7-12(14)6-10-3-5-17-13(10)11/h6-7,9,15-16H,2-5,8H2,1H3.
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol?
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol has a molecular weight of 300.20 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol is sourced from PubChem (CID 113403288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).