4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine

C13H17Br2NO — CID 106844878

IUPAC4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
SMILESBrCCCCNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H17Br2NO/c14-4-1-2-5-16-9-11-8-12(15)7-10-3-6-17-13(10)11/h7-8,16H,1-6,9H2
InChIKeySVLIYERYSIAHGP-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.65
Rot. Bonds6

About 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine

4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine (PubChem CID 106844878) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
PubChem CID106844878
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
SMILESBrCCCCNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H17Br2NO/c14-4-1-2-5-16-9-11-8-12(15)7-10-3-6-17-13(10)11/h7-8,16H,1-6,9H2
InChIKeySVLIYERYSIAHGP-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
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]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 104756798
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104703029
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
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]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 113403702
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine (CID 106844878) is 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine is BrCCCCNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine?
The InChIKey is SVLIYERYSIAHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c14-4-1-2-5-16-9-11-8-12(15)7-10-3-6-17-13(10)11/h7-8,16H,1-6,9H2.
What are the key properties of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine?
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine has a molecular weight of 363.09 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine is sourced from PubChem (CID 106844878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).