2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

C27H38N2O3 — CID 118592787

About 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 118592787) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
• PubChem CID: 118592787
• Molecular Formula: C27H38N2O3
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.29
• IUPAC Name: 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
• SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(CO)c(CO)c2)C(C)C)cc1C
• InChI: InChI=1S/C27H38N2O3/c1-20(2)27(19-28,25-9-8-23(17-30)24(16-25)18-31)12-6-13-29(4)14-11-22-7-10-26(32-5)21(3)15-22/h7-10,15-16,20,30-31H,6,11-14,17-18H2,1-5H3
• InChIKey: XLQBCLCDYBRCOZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?

The IUPAC name of 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (CID 118592787) is 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.

What is the SMILES notation for 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?

The canonical SMILES for 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is COc1ccc(CCN(C)CCCC(C#N)(c2ccc(CO)c(CO)c2)C(C)C)cc1C.

What is the InChIKey of 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?

The InChIKey is XLQBCLCDYBRCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-20(2)27(19-28,25-9-8-23(17-30)24(16-25)18-31)12-6-13-29(4)14-11-22-7-10-26(32-5)21(3)15-22/h7-10,15-16,20,30-31H,6,11-14,17-18H2,1-5H3.

What are the key properties of 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?

2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 438.61 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 118592787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).