2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine

C15H18BrN3O — CID 84610632

IUPAC2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1nn(C)c(-c2ccc3c(c2)CCO3)c1Br
InChIInChI=1S/C15H18BrN3O/c1-17-7-5-12-14(16)15(19(2)18-12)11-3-4-13-10(9-11)6-8-20-13/h3-4,9,17H,5-8H2,1-2H3
InChIKeyHCNBRDBOLJXTCN-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine

2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine (PubChem CID 84610632) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
PubChem CID84610632
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1nn(C)c(-c2ccc3c(c2)CCO3)c1Br
InChIInChI=1S/C15H18BrN3O/c1-17-7-5-12-14(16)15(19(2)18-12)11-3-4-13-10(9-11)6-8-20-13/h3-4,9,17H,5-8H2,1-2H3
InChIKeyHCNBRDBOLJXTCN-UHFFFAOYSA-N
XLogP2.55
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylimidazol-2-yl]-N-methylmethanamine
CID 84604787
5-bromo-4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-propylpyrimidine
CID 66313992
2-[5-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 96680251
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107064792
3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 66580503
N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbutane-1,4-diamine
CID 115201733
N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropane-1,3-diamine
CID 115197732
1-[3-(2,3-dihydro-1-benzofuran-5-yl)-4-fluorophenyl]-N-methylmethanamine
CID 54910696
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-4-amine
CID 126841363
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030944
5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopentyl]-N-methylethanamine
CID 65304047

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine (CID 84610632) is 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine is CNCCc1nn(C)c(-c2ccc3c(c2)CCO3)c1Br.
What is the InChIKey of 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine?
The InChIKey is HCNBRDBOLJXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-17-7-5-12-14(16)15(19(2)18-12)11-3-4-13-10(9-11)6-8-20-13/h3-4,9,17H,5-8H2,1-2H3.
What are the key properties of 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine?
2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine has a molecular weight of 336.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 84610632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).