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

C29H34N2O3 — CID 6680784

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

[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6680784) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6680784
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C=CCN(C)C[C@H]1OC(c2ccc(CN)cc2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-3-17-31(2)19-26-27(23-7-5-4-6-8-23)28(24-13-11-22(20-32)12-14-24)34-29(33-26)25-15-9-21(18-30)10-16-25/h3-16,26-29,32H,1,17-20,30H2,2H3/t26-,27-,28+,29?/m1/s1
• InChIKey: YCCJAEXNECIKGX-HFVNIMEJSA-N
• XLogP: 4.69
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6680784) is [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol.

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

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

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

The InChIKey is YCCJAEXNECIKGX-HFVNIMEJSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-17-31(2)19-26-27(23-7-5-4-6-8-23)28(24-13-11-22(20-32)12-14-24)34-29(33-26)25-15-9-21(18-30)10-16-25/h3-16,26-29,32H,1,17-20,30H2,2H3/t26-,27-,28+,29?/m1/s1.

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

[4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 458.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4R,5S,6S)-2-[4-(aminomethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6680784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).