(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C24H27NO5 — CID 93147149

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93147149) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 93147149
• Molecular Formula: C24H27NO5
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.19
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccccc2C)o1
• InChI: InChI=1S/C24H27NO5/c1-17-5-3-4-6-22(17)27-15-20(26)13-25(14-21-9-7-18(2)30-21)12-19-8-10-23-24(11-19)29-16-28-23/h3-11,20,26H,12-16H2,1-2H3/t20-/m0/s1
• InChIKey: IFTMHPJCSLDRMK-FQEVSTJZSA-N
• XLogP: 4.07
• TPSA: 64.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93147149) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COc2ccccc2C)o1.

What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is IFTMHPJCSLDRMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27NO5/c1-17-5-3-4-6-22(17)27-15-20(26)13-25(14-21-9-7-18(2)30-21)12-19-8-10-23-24(11-19)29-16-28-23/h3-11,20,26H,12-16H2,1-2H3/t20-/m0/s1.

What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 409.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93147149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).