1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine

C18H25N3O3 — CID 51104731

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 51104731) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
• PubChem CID: 51104731
• Molecular Formula: C18H25N3O3
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.19
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
• SMILES: COc1c(CNCc2ccc3c(c2)OCCO3)c(C(C)C)nn1C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)17-14(18(22-4)21(3)20-17)11-19-10-13-5-6-15-16(9-13)24-8-7-23-15/h5-6,9,12,19H,7-8,10-11H2,1-4H3
• InChIKey: BNOOVIJGEBNPJL-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 57.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 51104731) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine is COc1c(CNCc2ccc3c(c2)OCCO3)c(C(C)C)nn1C.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?

The InChIKey is BNOOVIJGEBNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)17-14(18(22-4)21(3)20-17)11-19-10-13-5-6-15-16(9-13)24-8-7-23-15/h5-6,9,12,19H,7-8,10-11H2,1-4H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 331.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 51104731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).