8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane

C31H37N — CID 176878510

IUPAC8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane
SMILESCCc1ccccc1C1(C)CC2CCC(C1)N2C(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C31H37N/c1-5-24-14-8-11-17-29(24)31(4)20-25-18-19-26(21-31)32(25)30(27-15-9-6-12-22(27)2)28-16-10-7-13-23(28)3/h6-17,25-26,30H,5,18-21H2,1-4H3
InChIKeyCKEDPQDDPGBITE-UHFFFAOYSA-N
MW423.64 g/mol
LogP7.54
Rot. Bonds5

About 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane

8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 176878510) has the molecular formula C31H37N and a molecular weight of 423.64 g/mol. Its IUPAC name is 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane
PubChem CID176878510
Molecular FormulaC31H37N
Molecular Weight423.64 g/mol
Exact Mass423.29
IUPAC Name8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane
SMILESCCc1ccccc1C1(C)CC2CCC(C1)N2C(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C31H37N/c1-5-24-14-8-11-17-29(24)31(4)20-25-18-19-26(21-31)32(25)30(27-15-9-6-12-22(27)2)28-16-10-7-13-23(28)3/h6-17,25-26,30H,5,18-21H2,1-4H3
InChIKeyCKEDPQDDPGBITE-UHFFFAOYSA-N
XLogP7.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane (CID 176878510) is 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane is CCc1ccccc1C1(C)CC2CCC(C1)N2C(c1ccccc1C)c1ccccc1C.
What is the InChIKey of 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is CKEDPQDDPGBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N/c1-5-24-14-8-11-17-29(24)31(4)20-25-18-19-26(21-31)32(25)30(27-15-9-6-12-22(27)2)28-16-10-7-13-23(28)3/h6-17,25-26,30H,5,18-21H2,1-4H3.
What are the key properties of 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane?
8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 423.64 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-methylphenyl)methyl]-3-(2-ethylphenyl)-3-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 176878510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).