N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine

C22H27BrClNO2 — CID 66532864

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
SMILESCCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C22H27BrClNO2/c1-2-26-21-12-17(14-25-18-9-4-3-5-10-18)19(23)13-22(21)27-15-16-8-6-7-11-20(16)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyHUOFKJKQBXBYPG-UHFFFAOYSA-N
MW452.82 g/mol
LogP6.50
Rot. Bonds8

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine (PubChem CID 66532864) has the molecular formula C22H27BrClNO2 and a molecular weight of 452.82 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
PubChem CID66532864
Molecular FormulaC22H27BrClNO2
Molecular Weight452.82 g/mol
Exact Mass451.09
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
SMILESCCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C22H27BrClNO2/c1-2-26-21-12-17(14-25-18-9-4-3-5-10-18)19(23)13-22(21)27-15-16-8-6-7-11-20(16)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyHUOFKJKQBXBYPG-UHFFFAOYSA-N
XLogP6.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66533442
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532788

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine (CID 66532864) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine is CCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The InChIKey is HUOFKJKQBXBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClNO2/c1-2-26-21-12-17(14-25-18-9-4-3-5-10-18)19(23)13-22(21)27-15-16-8-6-7-11-20(16)24/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine has a molecular weight of 452.82 g/mol, XLogP of 6.50, 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-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine is sourced from PubChem (CID 66532864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).