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

C15H21BrN2O2 — CID 104702557

IUPAC3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
SMILESCC(C)C(N)CC(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O2/c1-9(2)13(17)7-14(19)18-8-11-6-12(16)5-10-3-4-20-15(10)11/h5-6,9,13H,3-4,7-8,17H2,1-2H3,(H,18,19)
InChIKeyYNNBWTCLDOAFOP-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.37
Rot. Bonds5

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

3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide (PubChem CID 104702557) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
PubChem CID104702557
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
SMILESCC(C)C(N)CC(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O2/c1-9(2)13(17)7-14(19)18-8-11-6-12(16)5-10-3-4-20-15(10)11/h5-6,9,13H,3-4,7-8,17H2,1-2H3,(H,18,19)
InChIKeyYNNBWTCLDOAFOP-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]hexanamide
CID 104702617
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
3-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pentanamide
CID 104702478
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(furan-2-yl)propanamide
CID 104702793
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
CID 104702546
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolane-3-carboxamide
CID 104702859
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid
CID 104703218

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide?
The IUPAC name of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide (CID 104702557) is 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide is CC(C)C(N)CC(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide?
The InChIKey is YNNBWTCLDOAFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-9(2)13(17)7-14(19)18-8-11-6-12(16)5-10-3-4-20-15(10)11/h5-6,9,13H,3-4,7-8,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide?
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide has a molecular weight of 341.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide is sourced from PubChem (CID 104702557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).