N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

C23H27BrClNO2 — CID 17210017

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H27BrClNO2/c1-27-22-14-19(15-26-12-11-17-5-3-2-4-6-17)13-21(24)23(22)28-16-18-7-9-20(25)10-8-18/h5,7-10,13-14,26H,2-4,6,11-12,15-16H2,1H3
InChIKeyYEQKGHHUJOTKCG-UHFFFAOYSA-N
MW464.83 g/mol
LogP6.67
Rot. Bonds9

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 17210017) has the molecular formula C23H27BrClNO2 and a molecular weight of 464.83 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID17210017
Molecular FormulaC23H27BrClNO2
Molecular Weight464.83 g/mol
Exact Mass463.09
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H27BrClNO2/c1-27-22-14-19(15-26-12-11-17-5-3-2-4-6-17)13-21(24)23(22)28-16-18-7-9-20(25)10-8-18/h5,7-10,13-14,26H,2-4,6,11-12,15-16H2,1H3
InChIKeyYEQKGHHUJOTKCG-UHFFFAOYSA-N
XLogP6.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 56.67
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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210314
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210009
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 17155162
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294695
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 17210017) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is COc1cc(CNCCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is YEQKGHHUJOTKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClNO2/c1-27-22-14-19(15-26-12-11-17-5-3-2-4-6-17)13-21(24)23(22)28-16-18-7-9-20(25)10-8-18/h5,7-10,13-14,26H,2-4,6,11-12,15-16H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 464.83 g/mol, XLogP of 6.67, 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]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 17210017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).