N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine

C₁₂H₂₁N₃O₂ — CID 107386044

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 107386044) has the molecular formula C₁₂H₂₁N₃O₂ and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

• Compound Name: N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine
• PubChem CID: 107386044
• Molecular Formula: C₁₂H₂₁N₃O₂
• Molecular Weight: 239.32 g/mol
• Exact Mass: 239.16
• IUPAC Name: N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine
• SMILES: CC(NCC1COC(C)(C)O1)c1ccnn1C
• InChI: InChI=1S/C12H21N3O2/c1-9(11-5-6-14-15(11)4)13-7-10-8-16-12(2,3)17-10/h5-6,9-10,13H,7-8H2,1-4H3
• InChIKey: HRULEYRGZLQYLP-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.32
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine?

The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine (CID 107386044) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine.

What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine?

The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine is CC(NCC1COC(C)(C)O1)c1ccnn1C.

What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine?

The InChIKey is HRULEYRGZLQYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(11-5-6-14-15(11)4)13-7-10-8-16-12(2,3)17-10/h5-6,9-10,13H,7-8H2,1-4H3.

What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine?

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 239.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 107386044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107386044 — identifiers, structure, computed properties (public domain)

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