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

C21H24BrCl2NO2 — CID 66535438

IUPACN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
SMILESCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24BrCl2NO2/c1-26-20-10-15(12-25-16-5-3-2-4-6-16)17(22)11-21(20)27-13-14-7-8-18(23)19(24)9-14/h7-11,16,25H,2-6,12-13H2,1H3
InChIKeyHBCQIBOKBSICTO-UHFFFAOYSA-N
MW473.24 g/mol
LogP6.77
Rot. Bonds7

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

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine (PubChem CID 66535438) has the molecular formula C21H24BrCl2NO2 and a molecular weight of 473.24 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
PubChem CID66535438
Molecular FormulaC21H24BrCl2NO2
Molecular Weight473.24 g/mol
Exact Mass471.04
IUPAC NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
SMILESCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24BrCl2NO2/c1-26-20-10-15(12-25-16-5-3-2-4-6-16)17(22)11-21(20)27-13-14-7-8-18(23)19(24)9-14/h7-11,16,25H,2-6,12-13H2,1H3
InChIKeyHBCQIBOKBSICTO-UHFFFAOYSA-N
XLogP6.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.24
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66534993
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 4719319
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535220
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine (CID 66535438) is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine is COc1cc(CNC2CCCCC2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
The InChIKey is HBCQIBOKBSICTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2NO2/c1-26-20-10-15(12-25-16-5-3-2-4-6-16)17(22)11-21(20)27-13-14-7-8-18(23)19(24)9-14/h7-11,16,25H,2-6,12-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine has a molecular weight of 473.24 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine is sourced from PubChem (CID 66535438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).