2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine

C31H41N7O2 — CID 144790165

About 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine

2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine (PubChem CID 144790165) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine.

Molecular Properties

• Compound Name: 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine
• PubChem CID: 144790165
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine
• SMILES: CC(C)Oc1ccc(N)c(NC(C)c2ccccc2)n1.CC(C)Oc1ccc(N)c(NC(C)c2ccccn2)n1
• InChI: InChI=1S/C16H21N3O.C15H20N4O/c1-11(2)20-15-10-9-14(17)16(19-15)18-12(3)13-7-5-4-6-8-13;1-10(2)20-14-8-7-12(16)15(19-14)18-11(3)13-6-4-5-9-17-13/h4-12H,17H2,1-3H3,(H,18,19);4-11H,16H2,1-3H3,(H,18,19)
• InChIKey: PKYYMAPARYZKLC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 133.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine?

The IUPAC name of 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine (CID 144790165) is 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine.

What is the SMILES notation for 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine?

The canonical SMILES for 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine is CC(C)Oc1ccc(N)c(NC(C)c2ccccc2)n1.CC(C)Oc1ccc(N)c(NC(C)c2ccccn2)n1.

What is the InChIKey of 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine?

The InChIKey is PKYYMAPARYZKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.C15H20N4O/c1-11(2)20-15-10-9-14(17)16(19-15)18-12(3)13-7-5-4-6-8-13;1-10(2)20-14-8-7-12(16)15(19-14)18-11(3)13-6-4-5-9-17-13/h4-12H,17H2,1-3H3,(H,18,19);4-11H,16H2,1-3H3,(H,18,19).

What are the key properties of 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine?

2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine has a molecular weight of 543.72 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1-phenylethyl)-6-propan-2-yloxypyridine-2,3-diamine;6-propan-2-yloxy-2-N-(1-pyridin-2-ylethyl)pyridine-2,3-diamine is sourced from PubChem (CID 144790165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).