[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

C30H42N2O3 — CID 5147427

About [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 5147427) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 5147427
• Molecular Formula: C30H42N2O3
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.32
• IUPAC Name: [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2ccc(CN)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C30H42N2O3/c1-20-26(16-32-19-30(4)14-25(32)13-29(2,3)18-30)34-28(24-11-5-21(15-31)6-12-24)35-27(20)23-9-7-22(17-33)8-10-23/h5-12,20,25-28,33H,13-19,31H2,1-4H3
• InChIKey: CEDKPXQVHCYVFA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 5147427) is [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2ccc(CN)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is CEDKPXQVHCYVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-20-26(16-32-19-30(4)14-25(32)13-29(2,3)18-30)34-28(24-11-5-21(15-31)6-12-24)35-27(20)23-9-7-22(17-33)8-10-23/h5-12,20,25-28,33H,13-19,31H2,1-4H3.

What are the key properties of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 478.68 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 5147427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).