(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol

C22H29NO2 — CID 2381510

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol (PubChem CID 2381510) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol
• PubChem CID: 2381510
• Molecular Formula: C22H29NO2
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.22
• IUPAC Name: (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol
• SMILES: Cc1cc(OC[C@H](O)CN2CCc3ccccc3C2)cc(C(C)C)c1
• InChI: InChI=1S/C22H29NO2/c1-16(2)20-10-17(3)11-22(12-20)25-15-21(24)14-23-9-8-18-6-4-5-7-19(18)13-23/h4-7,10-12,16,21,24H,8-9,13-15H2,1-3H3/t21-/m1/s1
• InChIKey: MFSFAIBGVJXGNV-OAQYLSRUSA-N
• XLogP: 3.92
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol?

The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol (CID 2381510) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol?

The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol is Cc1cc(OC[C@H](O)CN2CCc3ccccc3C2)cc(C(C)C)c1.

What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol?

The InChIKey is MFSFAIBGVJXGNV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29NO2/c1-16(2)20-10-17(3)11-22(12-20)25-15-21(24)14-23-9-8-18-6-4-5-7-19(18)13-23/h4-7,10-12,16,21,24H,8-9,13-15H2,1-3H3/t21-/m1/s1.

What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol?

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 339.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 2381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).