N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine

C24H30BrClFNO2 — CID 66533181

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
SMILESCCOc1cc(CNC2CCCCCCC2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H30BrClFNO2/c1-2-29-23-12-18(15-28-20-8-6-4-3-5-7-9-20)21(25)14-24(23)30-16-17-10-11-19(27)13-22(17)26/h10-14,20,28H,2-9,15-16H2,1H3
InChIKeyASJKUQKZFANYEF-UHFFFAOYSA-N
MW498.86 g/mol
LogP7.42
Rot. Bonds8

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine (PubChem CID 66533181) has the molecular formula C24H30BrClFNO2 and a molecular weight of 498.86 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
PubChem CID66533181
Molecular FormulaC24H30BrClFNO2
Molecular Weight498.86 g/mol
Exact Mass497.11
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
SMILESCCOc1cc(CNC2CCCCCCC2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H30BrClFNO2/c1-2-29-23-12-18(15-28-20-8-6-4-3-5-7-9-20)21(25)14-24(23)30-16-17-10-11-19(27)13-22(17)26/h10-14,20,28H,2-9,15-16H2,1H3
InChIKeyASJKUQKZFANYEF-UHFFFAOYSA-N
XLogP7.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.86
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66533226
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66533721

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine (CID 66533181) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine is CCOc1cc(CNC2CCCCCCC2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine?
The InChIKey is ASJKUQKZFANYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClFNO2/c1-2-29-23-12-18(15-28-20-8-6-4-3-5-7-9-20)21(25)14-24(23)30-16-17-10-11-19(27)13-22(17)26/h10-14,20,28H,2-9,15-16H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine has a molecular weight of 498.86 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine is sourced from PubChem (CID 66533181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).