N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

C16H18BrN3O — CID 79490651

IUPACN-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn[nH]c1-c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H18BrN3O/c1-10(2)7-18-8-12-9-19-20-16(12)15-6-11-5-13(17)3-4-14(11)21-15/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyDMRZUTWXILCJJM-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.33
Rot. Bonds5

About N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79490651) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID79490651
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn[nH]c1-c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H18BrN3O/c1-10(2)7-18-8-12-9-19-20-16(12)15-6-11-5-13(17)3-4-14(11)21-15/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyDMRZUTWXILCJJM-UHFFFAOYSA-N
XLogP4.33
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485105
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
2,2-dimethoxy-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 60817298
N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484685
4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79484688
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
N-[[5-(4-fluoro-3,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484518
N-[[5-(2,3-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485017
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 47611099
2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122307
N-[[5-(2,3-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484770

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 79490651) is N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn[nH]c1-c1cc2cc(Br)ccc2o1.
What is the InChIKey of N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is DMRZUTWXILCJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10(2)7-18-8-12-9-19-20-16(12)15-6-11-5-13(17)3-4-14(11)21-15/h3-6,9-10,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 348.24 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79490651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).