Benzyl N-(propan-2-ylideneamino)carbamate

C₁₁H₁₄N₂O₂ — CID 15732451

About Benzyl N-(propan-2-ylideneamino)carbamate

Benzyl N-(propan-2-ylideneamino)carbamate (PubChem CID 15732451) has the molecular formula C₁₁H₁₄N₂O₂ and a molecular weight of 206.24 g/mol. Its IUPAC name is benzyl N-(propan-2-ylideneamino)carbamate.

Molecular Properties

• Compound Name: Benzyl N-(propan-2-ylideneamino)carbamate
• PubChem CID: 15732451
• Molecular Formula: C₁₁H₁₄N₂O₂
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.11
• IUPAC Name: benzyl N-(propan-2-ylideneamino)carbamate
• SMILES: CC(C)=NNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O2/c1-9(2)12-13-11(14)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: GPHMNHLVOXQUKC-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	206.24
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl N-(propan-2-ylideneamino)carbamate?

The IUPAC name of Benzyl N-(propan-2-ylideneamino)carbamate (CID 15732451) is benzyl N-(propan-2-ylideneamino)carbamate.

What is the SMILES notation for Benzyl N-(propan-2-ylideneamino)carbamate?

The canonical SMILES for Benzyl N-(propan-2-ylideneamino)carbamate is CC(C)=NNC(=O)OCc1ccccc1.

What is the InChIKey of Benzyl N-(propan-2-ylideneamino)carbamate?

The InChIKey is GPHMNHLVOXQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(2)12-13-11(14)15-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14).

What are the key properties of Benzyl N-(propan-2-ylideneamino)carbamate?

Benzyl N-(propan-2-ylideneamino)carbamate has a molecular weight of 206.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-(propan-2-ylideneamino)carbamate is sourced from PubChem (CID 15732451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15732451 — identifiers, structure, computed properties (public domain)

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