N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

C16H21N3O2 — CID 78959687

About N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 78959687) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
• PubChem CID: 78959687
• Molecular Formula: C16H21N3O2
• Molecular Weight: 287.36 g/mol
• Exact Mass: 287.16
• IUPAC Name: N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
• SMILES: CC(C)CNCc1cn[nH]c1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H21N3O2/c1-11(2)8-17-9-13-10-18-19-16(13)12-3-4-14-15(7-12)21-6-5-20-14/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: HHAODTPGGPALRG-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.36
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?

The IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 78959687) is N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.

What is the SMILES notation for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?

The canonical SMILES for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn[nH]c1-c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?

The InChIKey is HHAODTPGGPALRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)8-17-9-13-10-18-19-16(13)12-3-4-14-15(7-12)21-6-5-20-14/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3,(H,18,19).

What are the key properties of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?

N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 78959687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).