(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol

C28H35NO2 — CID 46890831

About (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol

(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol (PubChem CID 46890831) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
• PubChem CID: 46890831
• Molecular Formula: C28H35NO2
• Molecular Weight: 417.59 g/mol
• Exact Mass: 417.27
• IUPAC Name: (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
• SMILES: Cc1ccccc1[C@@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
• InChI: InChI=1S/C28H35NO2/c1-20-8-4-7-11-26(20)27(23-14-15-23)31-19-25(30)18-29-28(2,3)17-21-12-13-22-9-5-6-10-24(22)16-21/h4-13,16,23,25,27,29-30H,14-15,17-19H2,1-3H3/t25-,27-/m0/s1
• InChIKey: PYNFKKBWKOSQPJ-BDYUSTAISA-N
• XLogP: 5.59
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?

The IUPAC name of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol (CID 46890831) is (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?

The canonical SMILES for (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol is Cc1ccccc1[C@@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1.

What is the InChIKey of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?

The InChIKey is PYNFKKBWKOSQPJ-BDYUSTAISA-N. The full InChI is InChI=1S/C28H35NO2/c1-20-8-4-7-11-26(20)27(23-14-15-23)31-19-25(30)18-29-28(2,3)17-21-12-13-22-9-5-6-10-24(22)16-21/h4-13,16,23,25,27,29-30H,14-15,17-19H2,1-3H3/t25-,27-/m0/s1.

What are the key properties of (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol?

(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol has a molecular weight of 417.59 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 46890831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).