N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride

C23H27BrCl3NO2 — CID 17210314

IUPACN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C23H26BrCl2NO2.ClH/c1-28-22-13-18(14-27-10-9-16-5-3-2-4-6-16)11-19(24)23(22)29-15-17-7-8-20(25)21(26)12-17;/h5,7-8,11-13,27H,2-4,6,9-10,14-15H2,1H3;1H
InChIKeyUOXYSXCLNDAUMJ-UHFFFAOYSA-N
MW535.74 g/mol
LogP7.75
Rot. Bonds9

About N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride (PubChem CID 17210314) has the molecular formula C23H27BrCl3NO2 and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
PubChem CID17210314
Molecular FormulaC23H27BrCl3NO2
Molecular Weight535.74 g/mol
Exact Mass533.03
IUPAC NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C23H26BrCl2NO2.ClH/c1-28-22-13-18(14-27-10-9-16-5-3-2-4-6-16)11-19(24)23(22)29-15-17-7-8-20(25)21(26)12-17;/h5,7-8,11-13,27H,2-4,6,9-10,14-15H2,1H3;1H
InChIKeyUOXYSXCLNDAUMJ-UHFFFAOYSA-N
XLogP7.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210017
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17056891
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209125
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210009
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride (CID 17210314) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride is COc1cc(CNCCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
The InChIKey is UOXYSXCLNDAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl2NO2.ClH/c1-28-22-13-18(14-27-10-9-16-5-3-2-4-6-16)11-19(24)23(22)29-15-17-7-8-20(25)21(26)12-17;/h5,7-8,11-13,27H,2-4,6,9-10,14-15H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride?
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride has a molecular weight of 535.74 g/mol, XLogP of 7.75, 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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride is sourced from PubChem (CID 17210314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).