N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

C23H24BrCl2NO2 — CID 17292866

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C23H23BrClNO2.ClH/c1-27-22-9-4-17(5-10-22)12-13-26-15-19-14-20(24)6-11-23(19)28-16-18-2-7-21(25)8-3-18;/h2-11,14,26H,12-13,15-16H2,1H3;1H
InChIKeyBPGCHVQGKUSMRO-UHFFFAOYSA-N
MW497.26 g/mol
LogP6.44
Rot. Bonds9

About N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17292866) has the molecular formula C23H24BrCl2NO2 and a molecular weight of 497.26 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17292866
Molecular FormulaC23H24BrCl2NO2
Molecular Weight497.26 g/mol
Exact Mass495.04
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C23H23BrClNO2.ClH/c1-27-22-9-4-17(5-10-22)12-13-26-15-19-14-20(24)6-11-23(19)28-16-18-2-7-21(25)8-3-18;/h2-11,14,26H,12-13,15-16H2,1H3;1H
InChIKeyBPGCHVQGKUSMRO-UHFFFAOYSA-N
XLogP6.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.26
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 60881982
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724122
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295064
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292530
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17292866) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is BPGCHVQGKUSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2.ClH/c1-27-22-9-4-17(5-10-22)12-13-26-15-19-14-20(24)6-11-23(19)28-16-18-2-7-21(25)8-3-18;/h2-11,14,26H,12-13,15-16H2,1H3;1H.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 497.26 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17292866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).