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

C20H22BrCl2NO2 — CID 17056841

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

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

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine (PubChem CID 17056841) has the molecular formula C20H22BrCl2NO2 and a molecular weight of 459.21 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
PubChem CID17056841
Molecular FormulaC20H22BrCl2NO2
Molecular Weight459.21 g/mol
Exact Mass457.02
IUPAC NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
SMILESCOc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22BrCl2NO2/c1-25-19-10-14(11-24-15-4-2-3-5-15)8-16(21)20(19)26-12-13-6-7-17(22)18(23)9-13/h6-10,15,24H,2-5,11-12H2,1H3
InChIKeyBKKBGQFMXNCVMB-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-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 4719319
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210314
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine (CID 17056841) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine is COc1cc(CNC2CCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
The InChIKey is BKKBGQFMXNCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrCl2NO2/c1-25-19-10-14(11-24-15-4-2-3-5-15)8-16(21)20(19)26-12-13-6-7-17(22)18(23)9-13/h6-10,15,24H,2-5,11-12H2,1H3.
What are the key properties of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine?
N-[[3-bromo-4-[(3,4-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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine is sourced from PubChem (CID 17056841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).