3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide

C13H17BrN2O2 — CID 66393370

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C13H17BrN2O2/c1-15-13(17)4-5-16-8-11-7-9-6-10(14)2-3-12(9)18-11/h2-3,6,11,16H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyATQJRMBNVGXUEK-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.48
Rot. Bonds5

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide

3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide (PubChem CID 66393370) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
PubChem CID66393370
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C13H17BrN2O2/c1-15-13(17)4-5-16-8-11-7-9-6-10(14)2-3-12(9)18-11/h2-3,6,11,16H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyATQJRMBNVGXUEK-UHFFFAOYSA-N
XLogP1.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.48
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

3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293881
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol
CID 114093471
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
CID 66392786
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248121
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-propylpropanamide
CID 66365277
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 66393376
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-ethyl-N-methylpropanamide
CID 103108672

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide (CID 66393370) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide is CNC(=O)CCNCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide?
The InChIKey is ATQJRMBNVGXUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15-13(17)4-5-16-8-11-7-9-6-10(14)2-3-12(9)18-11/h2-3,6,11,16H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide?
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide has a molecular weight of 313.20 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide is sourced from PubChem (CID 66393370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).