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

C20H22BrCl2NO2 — CID 4715582

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
SMILESCOc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22BrCl2NO2/c1-25-19-9-13(11-24-16-4-2-3-5-16)8-17(21)20(19)26-12-14-6-7-15(22)10-18(14)23/h6-10,16,24H,2-5,11-12H2,1H3
InChIKeyKXEGKPWYIRSJPH-UHFFFAOYSA-N
MW459.21 g/mol
LogP6.38
Rot. Bonds7

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

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine (PubChem CID 4715582) has the molecular formula C20H22BrCl2NO2 and a molecular weight of 459.21 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
PubChem CID4715582
Molecular FormulaC20H22BrCl2NO2
Molecular Weight459.21 g/mol
Exact Mass457.02
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
SMILESCOc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22BrCl2NO2/c1-25-19-9-13(11-24-16-4-2-3-5-16)8-17(21)20(19)26-12-14-6-7-15(22)10-18(14)23/h6-10,16,24H,2-5,11-12H2,1H3
InChIKeyKXEGKPWYIRSJPH-UHFFFAOYSA-N
XLogP6.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.21
LogP ≤ 56.38
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]cyclohexanamine
CID 4721362
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721628
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]piperidin-4-amine
CID 17159125
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331509
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294671

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine (CID 4715582) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine is COc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The InChIKey is KXEGKPWYIRSJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrCl2NO2/c1-25-19-9-13(11-24-16-4-2-3-5-16)8-17(21)20(19)26-12-14-6-7-15(22)10-18(14)23/h6-10,16,24H,2-5,11-12H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine has a molecular weight of 459.21 g/mol, XLogP of 6.38, 7 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-methoxyphenyl]methyl]cyclopentanamine is sourced from PubChem (CID 4715582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).