Isoamylurethan

C₈H₁₇NO₂ — CID 5195279

About Isoamylurethan

Isoamylurethan (PubChem CID 5195279) has the molecular formula C₈H₁₇NO₂ and a molecular weight of 159.23 g/mol. Its IUPAC name is ethyl N-(3-methylbutyl)carbamate.

Molecular Properties

• Compound Name: Isoamylurethan
• PubChem CID: 5195279
• Molecular Formula: C₈H₁₇NO₂
• Molecular Weight: 159.23 g/mol
• Exact Mass: 159.13
• IUPAC Name: ethyl N-(3-methylbutyl)carbamate
• SMILES: CCOC(=O)NCCC(C)C
• InChI: InChI=1S/C8H17NO2/c1-4-11-8(10)9-6-5-7(2)3/h7H,4-6H2,1-3H3,(H,9,10)
• InChIKey: PXONPKCOJADKTQ-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.23
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Isoamylurethan?

The IUPAC name of Isoamylurethan (CID 5195279) is ethyl N-(3-methylbutyl)carbamate.

What is the SMILES notation for Isoamylurethan?

The canonical SMILES for Isoamylurethan is CCOC(=O)NCCC(C)C.

What is the InChIKey of Isoamylurethan?

The InChIKey is PXONPKCOJADKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-11-8(10)9-6-5-7(2)3/h7H,4-6H2,1-3H3,(H,9,10).

What are the key properties of Isoamylurethan?

Isoamylurethan has a molecular weight of 159.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Isoamylurethan is sourced from PubChem (CID 5195279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5195279 — identifiers, structure, computed properties (public domain)

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