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

C29H36N2O3 — CID 6689587

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

[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6689587) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6689587
• Molecular Formula: C29H36N2O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CN)cc2)O[C@H]1CN(C)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C29H36N2O3/c1-20-27(18-31(3)21(2)24-7-5-4-6-8-24)33-29(26-15-9-22(17-30)10-16-26)34-28(20)25-13-11-23(19-32)12-14-25/h4-16,20-21,27-29,32H,17-19,30H2,1-3H3/t20-,21+,27+,28?,29+/m1/s1
• InChIKey: DOWLMZSUEHVMLD-BOBMWKDJSA-N
• XLogP: 5.12
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.12
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-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6689587) is [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CN)cc2)O[C@H]1CN(C)[C@@H](C)c1ccccc1.

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

The InChIKey is DOWLMZSUEHVMLD-BOBMWKDJSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-20-27(18-31(3)21(2)24-7-5-4-6-8-24)33-29(26-15-9-22(17-30)10-16-26)34-28(20)25-13-11-23(19-32)12-14-25/h4-16,20-21,27-29,32H,17-19,30H2,1-3H3/t20-,21+,27+,28?,29+/m1/s1.

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

[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 460.62 g/mol, XLogP of 5.12, 8 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-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6689587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).