[4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C34H38N2O3 — CID 6689173

About [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6689173) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6689173
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CN)cc2)O[C@H]1CN(C)Cc1ccccc1
• InChI: InChI=1S/C34H38N2O3/c1-24-32(22-36(2)21-25-8-4-3-5-9-25)38-34(39-33(24)28-14-12-26(23-37)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)20-35/h3-19,24,32-34,37H,20-23,35H2,1-2H3/t24-,32+,33?,34+/m1/s1
• InChIKey: UFPHQFLTPXCJFF-UBMKVNTESA-N
• XLogP: 6.23
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6689173) is [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CN)cc2)O[C@H]1CN(C)Cc1ccccc1.

What is the InChIKey of [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is UFPHQFLTPXCJFF-UBMKVNTESA-N. The full InChI is InChI=1S/C34H38N2O3/c1-24-32(22-36(2)21-25-8-4-3-5-9-25)38-34(39-33(24)28-14-12-26(23-37)13-15-28)29-18-16-27(17-19-29)31-11-7-6-10-30(31)20-35/h3-19,24,32-34,37H,20-23,35H2,1-2H3/t24-,32+,33?,34+/m1/s1.

What are the key properties of [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 522.69 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6689173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).