3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile

C₁₁H₁₄N₂O — CID 107658257

About 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile

3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile (PubChem CID 107658257) has the molecular formula C₁₁H₁₄N₂O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile
• PubChem CID: 107658257
• Molecular Formula: C₁₁H₁₄N₂O
• Molecular Weight: 190.25 g/mol
• Exact Mass: 190.11
• IUPAC Name: 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile
• SMILES: Cc1ccc(C#N)cc1OC(C)CN
• InChI: InChI=1S/C11H14N2O/c1-8-3-4-10(7-13)5-11(8)14-9(2)6-12/h3-5,9H,6,12H2,1-2H3
• InChIKey: YELYDOFANIFTAU-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 59.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.25
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile?

The IUPAC name of 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile (CID 107658257) is 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile.

What is the SMILES notation for 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile?

The canonical SMILES for 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1OC(C)CN.

What is the InChIKey of 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile?

The InChIKey is YELYDOFANIFTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-3-4-10(7-13)5-11(8)14-9(2)6-12/h3-5,9H,6,12H2,1-2H3.

What are the key properties of 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile?

3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminopropan-2-yloxy)-4-methylbenzonitrile is sourced from PubChem (CID 107658257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107658257 — identifiers, structure, computed properties (public domain)

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