2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C21H25ClN2 — CID 19383138

IUPAC2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccccc1CNC1C2CCN(CC2)C1c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2/c1-15-5-2-3-6-18(15)14-23-20-16-9-11-24(12-10-16)21(20)17-7-4-8-19(22)13-17/h2-8,13,16,20-21,23H,9-12,14H2,1H3
InChIKeyVKHTWXGVBYUTNG-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.57
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 19383138) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID19383138
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccccc1CNC1C2CCN(CC2)C1c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2/c1-15-5-2-3-6-18(15)14-23-20-16-9-11-24(12-10-16)21(20)17-7-4-8-19(22)13-17/h2-8,13,16,20-21,23H,9-12,14H2,1H3
InChIKeyVKHTWXGVBYUTNG-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 19383138) is 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccccc1CNC1C2CCN(CC2)C1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is VKHTWXGVBYUTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-15-5-2-3-6-18(15)14-23-20-16-9-11-24(12-10-16)21(20)17-7-4-8-19(22)13-17/h2-8,13,16,20-21,23H,9-12,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 340.90 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 19383138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).