(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C28H38N2O2 — CID 7207225

About (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 7207225) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 7207225
• Molecular Formula: C28H38N2O2
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.29
• IUPAC Name: (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1Cn1cccc1CN(CCC(C)C)C[C@@H](O)COc1ccccc1C
• InChI: InChI=1S/C28H38N2O2/c1-22(2)15-17-29(20-27(31)21-32-28-14-8-6-11-24(28)4)19-26-13-9-16-30(26)18-25-12-7-5-10-23(25)3/h5-14,16,22,27,31H,15,17-21H2,1-4H3/t27-/m1/s1
• InChIKey: HHUOTVZJGSHWCT-HHHXNRCGSA-N
• XLogP: 5.44
• TPSA: 37.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 7207225) is (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1Cn1cccc1CN(CCC(C)C)C[C@@H](O)COc1ccccc1C.

What is the InChIKey of (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is HHUOTVZJGSHWCT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-22(2)15-17-29(20-27(31)21-32-28-14-8-6-11-24(28)4)19-26-13-9-16-30(26)18-25-12-7-5-10-23(25)3/h5-14,16,22,27,31H,15,17-21H2,1-4H3/t27-/m1/s1.

What are the key properties of (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 434.62 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 7207225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).