4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile

C32H34N2O2 — CID 58662617

About 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile

4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile (PubChem CID 58662617) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile
• PubChem CID: 58662617
• Molecular Formula: C32H34N2O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.26
• IUPAC Name: 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile
• SMILES: CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C32H34N2O2/c1-23(30-10-6-7-11-31(30)27-16-12-24(20-33)13-17-27)36-22-29(35)21-34-32(2,3)19-25-14-15-26-8-4-5-9-28(26)18-25/h4-18,23,29,34-35H,19,21-22H2,1-3H3/t23?,29-/m1/s1
• InChIKey: IOAHQQBAKPIHIU-GJQLDDCUSA-N
• XLogP: 6.43
• TPSA: 65.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile?

The IUPAC name of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile (CID 58662617) is 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile?

The canonical SMILES for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile is CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile?

The InChIKey is IOAHQQBAKPIHIU-GJQLDDCUSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-23(30-10-6-7-11-31(30)27-16-12-24(20-33)13-17-27)36-22-29(35)21-34-32(2,3)19-25-14-15-26-8-4-5-9-28(26)18-25/h4-18,23,29,34-35H,19,21-22H2,1-3H3/t23?,29-/m1/s1.

What are the key properties of 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile?

4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile has a molecular weight of 478.64 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 58662617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).