N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine

C22H26BrCl2NO2 — CID 4721362

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
SMILESCCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26BrCl2NO2/c1-2-27-21-11-15(13-26-18-6-4-3-5-7-18)10-19(23)22(21)28-14-16-8-9-17(24)12-20(16)25/h8-12,18,26H,2-7,13-14H2,1H3
InChIKeyCCFXUMNENHOAOY-UHFFFAOYSA-N
MW487.27 g/mol
LogP7.16
Rot. Bonds8

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine (PubChem CID 4721362) has the molecular formula C22H26BrCl2NO2 and a molecular weight of 487.27 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
PubChem CID4721362
Molecular FormulaC22H26BrCl2NO2
Molecular Weight487.27 g/mol
Exact Mass485.05
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
SMILESCCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26BrCl2NO2/c1-2-27-21-11-15(13-26-18-6-4-3-5-7-18)10-19(23)22(21)28-14-16-8-9-17(24)12-20(16)25/h8-12,18,26H,2-7,13-14H2,1H3
InChIKeyCCFXUMNENHOAOY-UHFFFAOYSA-N
XLogP7.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.27
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]piperidin-4-amine
CID 17159125
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclohexanamine
CID 4721498
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721628
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine (CID 4721362) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine is CCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The InChIKey is CCFXUMNENHOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrCl2NO2/c1-2-27-21-11-15(13-26-18-6-4-3-5-7-18)10-19(23)22(21)28-14-16-8-9-17(24)12-20(16)25/h8-12,18,26H,2-7,13-14H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine has a molecular weight of 487.27 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine is sourced from PubChem (CID 4721362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).