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

C14H21Cl3N2 — CID 17158962

IUPACN-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1CNC1CN2CCC1CC2
InChIInChI=1S/C14H19ClN2.2ClH/c15-13-4-2-1-3-12(13)9-16-14-10-17-7-5-11(14)6-8-17;;/h1-4,11,14,16H,5-10H2;2*1H
InChIKeyGRGDBQKTOHMVJA-UHFFFAOYSA-N
MW323.69 g/mol
LogP3.37
Rot. Bonds3

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

N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158962) has the molecular formula C14H21Cl3N2 and a molecular weight of 323.69 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158962
Molecular FormulaC14H21Cl3N2
Molecular Weight323.69 g/mol
Exact Mass322.08
IUPAC NameN-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1CNC1CN2CCC1CC2
InChIInChI=1S/C14H19ClN2.2ClH/c15-13-4-2-1-3-12(13)9-16-14-10-17-7-5-11(14)6-8-17;;/h1-4,11,14,16H,5-10H2;2*1H
InChIKeyGRGDBQKTOHMVJA-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834291
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[[2-(ethoxymethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60924538
N-[(2-propan-2-yloxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763475
2-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]phenol
CID 105364937
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158940
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158933
N-[2-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 79763308
N-(1H-benzimidazol-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 10377720
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158962) is N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is Cl.Cl.Clc1ccccc1CNC1CN2CCC1CC2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is GRGDBQKTOHMVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2.2ClH/c15-13-4-2-1-3-12(13)9-16-14-10-17-7-5-11(14)6-8-17;;/h1-4,11,14,16H,5-10H2;2*1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 323.69 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).