N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine

C16H18BrN3O — CID 105189738

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(C)ccc2o1)c1c(Br)cnn1C
InChIInChI=1S/C16H18BrN3O/c1-4-18-15(16-12(17)9-19-20(16)3)14-8-11-7-10(2)5-6-13(11)21-14/h5-9,15,18H,4H2,1-3H3
InChIKeyLCVIZUXXOZKMRE-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.94
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 105189738) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID105189738
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(C)ccc2o1)c1c(Br)cnn1C
InChIInChI=1S/C16H18BrN3O/c1-4-18-15(16-12(17)9-19-20(16)3)14-8-11-7-10(2)5-6-13(11)21-14/h5-9,15,18H,4H2,1-3H3
InChIKeyLCVIZUXXOZKMRE-UHFFFAOYSA-N
XLogP3.94
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105189766
N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020
1-(1-benzofuran-2-yl)-1-(4-bromo-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651287
N-[(4-bromo-1-methylpyrazol-5-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 105054277
N-[(4-bromo-1-methylpyrazol-5-yl)-(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114651558
N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054003
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 105054251
N-[(4-bromo-1-methylpyrazol-5-yl)-thiophen-3-ylmethyl]ethanamine
CID 114647272
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 106465372
N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105045279
N-[(5-methyl-1-benzofuran-2-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841419
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 105054034

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine (CID 105189738) is N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine is CCNC(c1cc2cc(C)ccc2o1)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is LCVIZUXXOZKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-4-18-15(16-12(17)9-19-20(16)3)14-8-11-7-10(2)5-6-13(11)21-14/h5-9,15,18H,4H2,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 348.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 105189738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).