(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C21H36N2O3 — CID 97269328

About (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 97269328) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• PubChem CID: 97269328
• Molecular Formula: C21H36N2O3
• Molecular Weight: 364.53 g/mol
• Exact Mass: 364.27
• IUPAC Name: (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• SMILES: COc1cc(CN2CCCC2(C)C)ccc1OC[C@@H](O)CN(C)C(C)C
• InChI: InChI=1S/C21H36N2O3/c1-16(2)22(5)14-18(24)15-26-19-9-8-17(12-20(19)25-6)13-23-11-7-10-21(23,3)4/h8-9,12,16,18,24H,7,10-11,13-15H2,1-6H3/t18-/m0/s1
• InChIKey: XOSRZMYRDGHORW-SFHVURJKSA-N
• XLogP: 3.15
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The IUPAC name of (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 97269328) is (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CN2CCCC2(C)C)ccc1OC[C@@H](O)CN(C)C(C)C.

What is the InChIKey of (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The InChIKey is XOSRZMYRDGHORW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-16(2)22(5)14-18(24)15-26-19-9-8-17(12-20(19)25-6)13-23-11-7-10-21(23,3)4/h8-9,12,16,18,24H,7,10-11,13-15H2,1-6H3/t18-/m0/s1.

What are the key properties of (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 364.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 97269328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).