N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C18H23N3O3 — CID 71929312

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 71929312) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
• PubChem CID: 71929312
• Molecular Formula: C18H23N3O3
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.17
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
• SMILES: Cn1cc(C2OCCC2CNCc2ccc3c(c2)OCCO3)cn1
• InChI: InChI=1S/C18H23N3O3/c1-21-12-15(11-20-21)18-14(4-5-24-18)10-19-9-13-2-3-16-17(8-13)23-7-6-22-16/h2-3,8,11-12,14,18-19H,4-7,9-10H2,1H3
• InChIKey: UWVSYSXPGLEZBQ-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 57.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 71929312) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is Cn1cc(C2OCCC2CNCc2ccc3c(c2)OCCO3)cn1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?

The InChIKey is UWVSYSXPGLEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-21-12-15(11-20-21)18-14(4-5-24-18)10-19-9-13-2-3-16-17(8-13)23-7-6-22-16/h2-3,8,11-12,14,18-19H,4-7,9-10H2,1H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 329.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 71929312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).