Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate

C₁₁H₂₂ClN₃O₃ — CID 154950713

About Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate

Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate (PubChem CID 154950713) has the molecular formula C₁₁H₂₂ClN₃O₃ and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate
• PubChem CID: 154950713
• Molecular Formula: C₁₁H₂₂ClN₃O₃
• Molecular Weight: 279.77 g/mol
• Exact Mass: 279.13
• IUPAC Name: tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate
• SMILES: CNCN(CCNC(=O)OC(C)(C)C)C(=O)CCl
• InChI: InChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)14-5-6-15(8-13-4)9(16)7-12/h13H,5-8H2,1-4H3,(H,14,17)
• InChIKey: KOCAZMNUJBPCCN-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.77
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?

The IUPAC name of Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate (CID 154950713) is tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?

The canonical SMILES for Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate is CNCN(CCNC(=O)OC(C)(C)C)C(=O)CCl.

What is the InChIKey of Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?

The InChIKey is KOCAZMNUJBPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClN3O3/c1-11(2,3)18-10(17)14-5-6-15(8-13-4)9(16)7-12/h13H,5-8H2,1-4H3,(H,14,17).

What are the key properties of Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate?

Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate has a molecular weight of 279.77 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate is sourced from PubChem (CID 154950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154950713 — identifiers, structure, computed properties (public domain)

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