2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C32H40N2O — CID 10183580

IUPAC2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(C(C)(C)C)ccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O/c1-32(2,3)27-16-15-26(28(21-27)35-4)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/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3
InChIKeyXLRNISOCIXPLFH-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.38
Rot. Bonds7

About 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 10183580) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID10183580
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(C(C)(C)C)ccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O/c1-32(2,3)27-16-15-26(28(21-27)35-4)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/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3
InChIKeyXLRNISOCIXPLFH-UHFFFAOYSA-N
XLogP6.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 10183580) is 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1cc(C(C)(C)C)ccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XLRNISOCIXPLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O/c1-32(2,3)27-16-15-26(28(21-27)35-4)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/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3.
What are the key properties of 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 468.69 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 10183580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).