[4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C28H39N3O3 — CID 5047415

About [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 5047415) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 5047415
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CC1C(CN2CCCC2CN2CCCC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C28H39N3O3/c1-20-26(18-31-15-5-8-25(31)17-30-13-2-3-14-30)33-28(23-6-4-7-24(29)16-23)34-27(20)22-11-9-21(19-32)10-12-22/h4,6-7,9-12,16,20,25-28,32H,2-3,5,8,13-15,17-19,29H2,1H3
• InChIKey: XXLVXFSAFDIGSY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 5047415) is [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN2CCCC2CN2CCCC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is XXLVXFSAFDIGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-20-26(18-31-15-5-8-25(31)17-30-13-2-3-14-30)33-28(23-6-4-7-24(29)16-23)34-27(20)22-11-9-21(19-32)10-12-22/h4,6-7,9-12,16,20,25-28,32H,2-3,5,8,13-15,17-19,29H2,1H3.

What are the key properties of [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 465.64 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 5047415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).