N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C21H27Cl3N2O — CID 17158799

IUPACN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1COc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C21H25ClN2O.2ClH/c22-20-4-2-1-3-18(20)15-25-19-7-5-16(6-8-19)13-23-21-14-24-11-9-17(21)10-12-24;;/h1-8,17,21,23H,9-15H2;2*1H
InChIKeyOSNPBYCJDUELFL-UHFFFAOYSA-N
MW429.82 g/mol
LogP4.95
Rot. Bonds6

About N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158799) has the molecular formula C21H27Cl3N2O and a molecular weight of 429.82 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158799
Molecular FormulaC21H27Cl3N2O
Molecular Weight429.82 g/mol
Exact Mass428.12
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCl.Cl.Clc1ccccc1COc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C21H25ClN2O.2ClH/c22-20-4-2-1-3-18(20)15-25-19-7-5-16(6-8-19)13-23-21-14-24-11-9-17(21)10-12-24;;/h1-8,17,21,23H,9-15H2;2*1H
InChIKeyOSNPBYCJDUELFL-UHFFFAOYSA-N
XLogP4.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 4715574
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
2-chloro-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126186662
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721378
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158933
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159388
N-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 107305713

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158799) is N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is Cl.Cl.Clc1ccccc1COc1ccc(CNC2CN3CCC2CC3)cc1.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is OSNPBYCJDUELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O.2ClH/c22-20-4-2-1-3-18(20)15-25-19-7-5-16(6-8-19)13-23-21-14-24-11-9-17(21)10-12-24;;/h1-8,17,21,23H,9-15H2;2*1H.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 429.82 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).