2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C27H29IN2 — CID 3851

IUPAC2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESIc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2
InChIKeyWSLTYZVXORBNLB-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.68
Rot. Bonds6

About 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 3851) has the molecular formula C27H29IN2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID3851
Molecular FormulaC27H29IN2
Molecular Weight508.45 g/mol
Exact Mass508.14
IUPAC Name2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESIc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2
InChIKeyWSLTYZVXORBNLB-UHFFFAOYSA-N
XLogP5.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 3851) is 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is WSLTYZVXORBNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2.
What are the key properties of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 508.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 3851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).