(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol

C25H32N2O3 — CID 42342616

About (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 42342616) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 42342616
• Molecular Formula: C25H32N2O3
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.24
• IUPAC Name: (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• SMILES: Cc1ccc(CN(C)Cc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)o1
• InChI: InChI=1S/C25H32N2O3/c1-20-9-12-25(30-20)18-27(3)16-22-10-13-24(14-11-22)29-19-23(28)17-26(2)15-21-7-5-4-6-8-21/h4-14,23,28H,15-19H2,1-3H3/t23-/m0/s1
• InChIKey: MRVWJWWZOXIDKV-QHCPKHFHSA-N
• XLogP: 4.09
• TPSA: 49.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 42342616) is (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol is Cc1ccc(CN(C)Cc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)o1.

What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The InChIKey is MRVWJWWZOXIDKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-20-9-12-25(30-20)18-27(3)16-22-10-13-24(14-11-22)29-19-23(28)17-26(2)15-21-7-5-4-6-8-21/h4-14,23,28H,15-19H2,1-3H3/t23-/m0/s1.

What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 408.54 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42342616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).