N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C32H42N2O — CID 123524228

About N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 123524228) has the molecular formula C32H42N2O and a molecular weight of 470.70 g/mol. Its IUPAC name is N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 123524228
• Molecular Formula: C32H42N2O
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33
• IUPAC Name: N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: COc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(C1=CC=CCC1)c1ccccc1
• InChI: InChI=1S/C32H42N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-9,11-13,15-16,21,25,29-31,33H,10,14,17-20,22H2,1-4H3
• InChIKey: DHAMPTVCYMXCFI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 123524228) is N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

What is the SMILES notation for N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The canonical SMILES for N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(C1=CC=CCC1)c1ccccc1.

What is the InChIKey of N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The InChIKey is DHAMPTVCYMXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-9,11-13,15-16,21,25,29-31,33H,10,14,17-20,22H2,1-4H3.

What are the key properties of N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 470.70 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 123524228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).