N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride

C14H20Cl2N2 — CID 12005667

IUPACN-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
SMILESCl.Clc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19ClN2.ClH/c15-13-3-1-11(2-4-13)9-16-14-10-17-7-5-12(14)6-8-17;/h1-4,12,14,16H,5-10H2;1H
InChIKeyOHWQINPQVAXCHO-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.95
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride

N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (PubChem CID 12005667) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
PubChem CID12005667
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC NameN-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
SMILESCl.Clc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19ClN2.ClH/c15-13-3-1-11(2-4-13)9-16-14-10-17-7-5-12(14)6-8-17;/h1-4,12,14,16H,5-10H2;1H
InChIKeyOHWQINPQVAXCHO-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (CID 12005667) is N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is Cl.Clc1ccc(CNC2CN3CCC2CC3)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The InChIKey is OHWQINPQVAXCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2.ClH/c15-13-3-1-11(2-4-13)9-16-14-10-17-7-5-12(14)6-8-17;/h1-4,12,14,16H,5-10H2;1H.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride has a molecular weight of 287.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is sourced from PubChem (CID 12005667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).