N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

C21H25BrCl2N2O — CID 51986596

IUPACN-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H25BrCl2N2O/c1-2-26-10-4-5-17(26)13-25-12-15-11-16(22)8-9-21(15)27-14-18-19(23)6-3-7-20(18)24/h3,6-9,11,17,25H,2,4-5,10,12-14H2,1H3/t17-/m1/s1
InChIKeyVJTDIRCGOWRDNR-QGZVFWFLSA-N
MW472.25 g/mol
LogP5.91
Rot. Bonds8

About N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51986596) has the molecular formula C21H25BrCl2N2O and a molecular weight of 472.25 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51986596
Molecular FormulaC21H25BrCl2N2O
Molecular Weight472.25 g/mol
Exact Mass470.05
IUPAC NameN-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H25BrCl2N2O/c1-2-26-10-4-5-17(26)13-25-12-15-11-16(22)8-9-21(15)27-14-18-19(23)6-3-7-20(18)24/h3,6-9,11,17,25H,2,4-5,10,12-14H2,1H3/t17-/m1/s1
InChIKeyVJTDIRCGOWRDNR-QGZVFWFLSA-N
XLogP5.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.25
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538417
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213720
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627884
N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986945
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986460
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986647
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (CID 51986596) is N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is VJTDIRCGOWRDNR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25BrCl2N2O/c1-2-26-10-4-5-17(26)13-25-12-15-11-16(22)8-9-21(15)27-14-18-19(23)6-3-7-20(18)24/h3,6-9,11,17,25H,2,4-5,10,12-14H2,1H3/t17-/m1/s1.
What are the key properties of N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 472.25 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51986596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).