N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine

C20H22BrClFNO2 — CID 66534816

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
SMILESCOc1cc(CNC2CCCC2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H22BrClFNO2/c1-25-19-8-14(11-24-16-4-2-3-5-16)17(21)10-20(19)26-12-13-6-7-15(23)9-18(13)22/h6-10,16,24H,2-5,11-12H2,1H3
InChIKeyLDVMUKQLLNMMFL-UHFFFAOYSA-N
MW442.76 g/mol
LogP5.86
Rot. Bonds7

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine (PubChem CID 66534816) has the molecular formula C20H22BrClFNO2 and a molecular weight of 442.76 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
PubChem CID66534816
Molecular FormulaC20H22BrClFNO2
Molecular Weight442.76 g/mol
Exact Mass441.05
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
SMILESCOc1cc(CNC2CCCC2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H22BrClFNO2/c1-25-19-8-14(11-24-16-4-2-3-5-16)17(21)10-20(19)26-12-13-6-7-15(23)9-18(13)22/h6-10,16,24H,2-5,11-12H2,1H3
InChIKeyLDVMUKQLLNMMFL-UHFFFAOYSA-N
XLogP5.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 55.86
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-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
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]-1-piperidin-4-ylmethanamine
CID 66538161
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66543083
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine
CID 17056803
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
CID 66529406
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66534844

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine (CID 66534816) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine is COc1cc(CNC2CCCC2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The InChIKey is LDVMUKQLLNMMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFNO2/c1-25-19-8-14(11-24-16-4-2-3-5-16)17(21)10-20(19)26-12-13-6-7-15(23)9-18(13)22/h6-10,16,24H,2-5,11-12H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine has a molecular weight of 442.76 g/mol, XLogP of 5.86, 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-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine is sourced from PubChem (CID 66534816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).