N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine

C17H23N3O — CID 66393303

About N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine

N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 66393303) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine
• PubChem CID: 66393303
• Molecular Formula: C17H23N3O
• Molecular Weight: 285.39 g/mol
• Exact Mass: 285.18
• IUPAC Name: N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine
• SMILES: CCNCc1cnn(CC2Cc3cc(C)ccc3O2)c1C
• InChI: InChI=1S/C17H23N3O/c1-4-18-9-15-10-19-20(13(15)3)11-16-8-14-7-12(2)5-6-17(14)21-16/h5-7,10,16,18H,4,8-9,11H2,1-3H3
• InChIKey: CHJKAXPKWZJIJU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.39
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine?

The IUPAC name of N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine (CID 66393303) is N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine.

What is the SMILES notation for N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine?

The canonical SMILES for N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(CC2Cc3cc(C)ccc3O2)c1C.

What is the InChIKey of N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine?

The InChIKey is CHJKAXPKWZJIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-18-9-15-10-19-20(13(15)3)11-16-8-14-7-12(2)5-6-17(14)21-16/h5-7,10,16,18H,4,8-9,11H2,1-3H3.

What are the key properties of N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine?

N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 285.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66393303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).