(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C21H25IN2 — CID 155569480

IUPAC(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESIc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H25IN2/c22-19-9-5-4-8-18(19)15-23-21-17-10-12-24(13-11-17)20(21)14-16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1
InChIKeyFOEGAUZKCUTCKY-NHCUHLMSSA-N
MW432.35 g/mol
LogP4.09
Rot. Bonds5

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

(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 155569480) has the molecular formula C21H25IN2 and a molecular weight of 432.35 g/mol. Its IUPAC name is (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID155569480
Molecular FormulaC21H25IN2
Molecular Weight432.35 g/mol
Exact Mass432.11
IUPAC Name(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESIc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H25IN2/c22-19-9-5-4-8-18(19)15-23-21-17-10-12-24(13-11-17)20(21)14-16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1
InChIKeyFOEGAUZKCUTCKY-NHCUHLMSSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2-phenylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10407573
N-benzyl-2-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67924201
2-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811853
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
CID 11042184
(2S,3R)-2-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 99643394
N-[(2-chlorophenyl)methyl]-2-phenyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67591095
2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 154227419
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
N-benzyl-2-(2-methyl-1-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 57230995
N-[(2-methoxyphenyl)methyl]-2-phenyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 57312448
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 23376848

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 155569480) is (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FOEGAUZKCUTCKY-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H25IN2/c22-19-9-5-4-8-18(19)15-23-21-17-10-12-24(13-11-17)20(21)14-16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 432.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzyl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 155569480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).