N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride

C23H24BrCl2NO2 — CID 17207485

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccccc1CCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl
InChIInChI=1S/C23H23BrClNO2.ClH/c1-27-22-5-3-2-4-19(22)12-13-26-15-18-8-11-23(21(24)14-18)28-16-17-6-9-20(25)10-7-17;/h2-11,14,26H,12-13,15-16H2,1H3;1H
InChIKeyQLDMNTMFBNSZHM-UHFFFAOYSA-N
MW497.26 g/mol
LogP6.44
Rot. Bonds9

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17207485) has the molecular formula C23H24BrCl2NO2 and a molecular weight of 497.26 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17207485
Molecular FormulaC23H24BrCl2NO2
Molecular Weight497.26 g/mol
Exact Mass495.04
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccccc1CCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl
InChIInChI=1S/C23H23BrClNO2.ClH/c1-27-22-5-3-2-4-19(22)12-13-26-15-18-8-11-23(21(24)14-18)28-16-17-6-9-20(25)10-7-17;/h2-11,14,26H,12-13,15-16H2,1H3;1H
InChIKeyQLDMNTMFBNSZHM-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-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207224
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207299
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17207976
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
2-(2-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17207157
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride (CID 17207485) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride is COc1ccccc1CCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is QLDMNTMFBNSZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2.ClH/c1-27-22-5-3-2-4-19(22)12-13-26-15-18-8-11-23(21(24)14-18)28-16-17-6-9-20(25)10-7-17;/h2-11,14,26H,12-13,15-16H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-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-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17207485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).