[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C34H39N3O3 — CID 4178996

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

[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4178996) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 4178996
• Molecular Formula: C34H39N3O3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CC1C(CN(C)CCc2ccccn2)OC(c2ccc(-c3cccc(CN)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C34H39N3O3/c1-24-32(22-37(2)19-17-31-8-3-4-18-36-31)39-34(40-33(24)28-11-9-25(23-38)10-12-28)29-15-13-27(14-16-29)30-7-5-6-26(20-30)21-35/h3-16,18,20,24,32-34,38H,17,19,21-23,35H2,1-2H3
• InChIKey: NUFSXPZFCPHZQR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 80.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 4178996) is [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN(C)CCc2ccccn2)OC(c2ccc(-c3cccc(CN)c3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is NUFSXPZFCPHZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-24-32(22-37(2)19-17-31-8-3-4-18-36-31)39-34(40-33(24)28-11-9-25(23-38)10-12-28)29-15-13-27(14-16-29)30-7-5-6-26(20-30)21-35/h3-16,18,20,24,32-34,38H,17,19,21-23,35H2,1-2H3.

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

[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 537.70 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4178996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).