4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

C15H22BrN3O2 — CID 104703029

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNCc1cc(Br)cc2c1OCC2)/C(N)=N/O
InChIInChI=1S/C15H22BrN3O2/c1-15(2,14(17)19-20)4-5-18-9-11-8-12(16)7-10-3-6-21-13(10)11/h7-8,18,20H,3-6,9H2,1-2H3,(H2,17,19)
InChIKeyNTGIDVOUFWWQEU-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.64
Rot. Bonds6

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 104703029) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID104703029
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNCc1cc(Br)cc2c1OCC2)/C(N)=N/O
InChIInChI=1S/C15H22BrN3O2/c1-15(2,14(17)19-20)4-5-18-9-11-8-12(16)7-10-3-6-21-13(10)11/h7-8,18,20H,3-6,9H2,1-2H3,(H2,17,19)
InChIKeyNTGIDVOUFWWQEU-UHFFFAOYSA-N
XLogP2.64
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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]-2-ethylsulfinylethanamine
CID 104754347
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
CID 104747879
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile
CID 104757981
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 104703029) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is CC(C)(CCNCc1cc(Br)cc2c1OCC2)/C(N)=N/O.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is NTGIDVOUFWWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,14(17)19-20)4-5-18-9-11-8-12(16)7-10-3-6-21-13(10)11/h7-8,18,20H,3-6,9H2,1-2H3,(H2,17,19).
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 356.26 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 104703029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).