3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile

C₁₃H₁₈N₂O₃ — CID 114009204

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile (PubChem CID 114009204) has the molecular formula C₁₃H₁₈N₂O₃ and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile.

Molecular Properties

• Compound Name: 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
• PubChem CID: 114009204
• Molecular Formula: C₁₃H₁₈N₂O₃
• Molecular Weight: 250.30 g/mol
• Exact Mass: 250.13
• IUPAC Name: 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
• SMILES: N#CC(CNC(CO)(CO)CO)c1ccccc1
• InChI: InChI=1S/C13H18N2O3/c14-6-12(11-4-2-1-3-5-11)7-15-13(8-16,9-17)10-18/h1-5,12,15-18H,7-10H2
• InChIKey: LDINPOLTWJGAHF-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 96.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.30
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?

The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile (CID 114009204) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile.

What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?

The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile is N#CC(CNC(CO)(CO)CO)c1ccccc1.

What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?

The InChIKey is LDINPOLTWJGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-6-12(11-4-2-1-3-5-11)7-15-13(8-16,9-17)10-18/h1-5,12,15-18H,7-10H2.

What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile has a molecular weight of 250.30 g/mol, XLogP of -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile is sourced from PubChem (CID 114009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114009204 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.