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

C29H34N2O3 — CID 6693101

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

[4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6693101) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6693101
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O1
• InChI: InChI=1S/C29H34N2O3/c1-3-14-31(2)19-27-17-28(23-12-10-21(20-32)11-13-23)34-29(33-27)26-9-5-8-25(16-26)24-7-4-6-22(15-24)18-30/h3-13,15-16,27-29,32H,1,14,17-20,30H2,2H3/t27-,28+,29+/m0/s1
• InChIKey: WMHAWNRUMQHQLN-ZGIBFIJWSA-N
• XLogP: 4.97
• 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	4.97
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-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6693101) is [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O1.

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

The InChIKey is WMHAWNRUMQHQLN-ZGIBFIJWSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-14-31(2)19-27-17-28(23-12-10-21(20-32)11-13-23)34-29(33-27)26-9-5-8-25(16-26)24-7-4-6-22(15-24)18-30/h3-13,15-16,27-29,32H,1,14,17-20,30H2,2H3/t27-,28+,29+/m0/s1.

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

[4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 458.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6693101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).