N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride

C22H27BrCl3NO — CID 17331546

IUPACN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(Br)cc2CNC2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C22H26BrCl2NO.ClH/c23-18-9-11-22(27-15-16-8-10-19(24)13-21(16)25)17(12-18)14-26-20-6-4-2-1-3-5-7-20;/h8-13,20,26H,1-7,14-15H2;1H
InChIKeySXYNZRRRHMJZHG-UHFFFAOYSA-N
MW507.73 g/mol
LogP7.96
Rot. Bonds6

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride (PubChem CID 17331546) has the molecular formula C22H27BrCl3NO and a molecular weight of 507.73 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
PubChem CID17331546
Molecular FormulaC22H27BrCl3NO
Molecular Weight507.73 g/mol
Exact Mass505.03
IUPAC NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(Br)cc2CNC2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C22H26BrCl2NO.ClH/c23-18-9-11-22(27-15-16-8-10-19(24)13-21(16)25)17(12-18)14-26-20-6-4-2-1-3-5-7-20;/h8-13,20,26H,1-7,14-15H2;1H
InChIKeySXYNZRRRHMJZHG-UHFFFAOYSA-N
XLogP7.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723049
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723073
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331493
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720065
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]tetrazolidin-5-amine
CID 78363744
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]cycloheptanamine;hydrochloride
CID 17294822
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride (CID 17331546) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride is Cl.Clc1ccc(COc2ccc(Br)cc2CNC2CCCCCCC2)c(Cl)c1.
What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride?
The InChIKey is SXYNZRRRHMJZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrCl2NO.ClH/c23-18-9-11-22(27-15-16-8-10-19(24)13-21(16)25)17(12-18)14-26-20-6-4-2-1-3-5-7-20;/h8-13,20,26H,1-7,14-15H2;1H.
What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride?
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride has a molecular weight of 507.73 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride is sourced from PubChem (CID 17331546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).