N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide

C₁₁H₂₁ClN₄ — CID 134270645

About N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide

N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide (PubChem CID 134270645) has the molecular formula C₁₁H₂₁ClN₄ and a molecular weight of 244.77 g/mol. Its IUPAC name is N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide.

Molecular Properties

• Compound Name: N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide
• PubChem CID: 134270645
• Molecular Formula: C₁₁H₂₁ClN₄
• Molecular Weight: 244.77 g/mol
• Exact Mass: 244.15
• IUPAC Name: N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide
• SMILES: C=C(CNC)N1CCCC1/C(=N/C)NCCl
• InChI: InChI=1S/C11H21ClN4/c1-9(7-13-2)16-6-4-5-10(16)11(14-3)15-8-12/h10,13H,1,4-8H2,2-3H3,(H,14,15)
• InChIKey: LMPZFNFNZULGIC-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.77
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide?

The IUPAC name of N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide (CID 134270645) is N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide.

What is the SMILES notation for N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide?

The canonical SMILES for N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide is C=C(CNC)N1CCCC1/C(=N/C)NCCl.

What is the InChIKey of N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide?

The InChIKey is LMPZFNFNZULGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN4/c1-9(7-13-2)16-6-4-5-10(16)11(14-3)15-8-12/h10,13H,1,4-8H2,2-3H3,(H,14,15).

What are the key properties of N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide?

N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide has a molecular weight of 244.77 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(chloromethyl)-N'-methyl-1-[3-(methylamino)prop-1-en-2-yl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 134270645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134270645 — identifiers, structure, computed properties (public domain)

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