N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C22H27BrCl2N2O2 — CID 66538173

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(OC)c(OCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C22H27BrCl2N2O2/c1-3-27-8-4-5-18(27)13-26-12-16-9-21(28-2)22(11-19(16)23)29-14-15-6-7-17(24)10-20(15)25/h6-7,9-11,18,26H,3-5,8,12-14H2,1-2H3
InChIKeyFOLQTKDIOFSFIB-UHFFFAOYSA-N
MW502.28 g/mol
LogP5.92
Rot. Bonds9

About N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 66538173) has the molecular formula C22H27BrCl2N2O2 and a molecular weight of 502.28 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID66538173
Molecular FormulaC22H27BrCl2N2O2
Molecular Weight502.28 g/mol
Exact Mass500.06
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(OC)c(OCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C22H27BrCl2N2O2/c1-3-27-8-4-5-18(27)13-26-12-16-9-21(28-2)22(11-19(16)23)29-14-15-6-7-17(24)10-20(15)25/h6-7,9-11,18,26H,3-5,8,12-14H2,1-2H3
InChIKeyFOLQTKDIOFSFIB-UHFFFAOYSA-N
XLogP5.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.28
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537691
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537119
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538134
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627904
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538417
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-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627884
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213720
1-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 66534188
N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986945

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 66538173) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1cc(OC)c(OCc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is FOLQTKDIOFSFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrCl2N2O2/c1-3-27-8-4-5-18(27)13-26-12-16-9-21(28-2)22(11-19(16)23)29-14-15-6-7-17(24)10-20(15)25/h6-7,9-11,18,26H,3-5,8,12-14H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 502.28 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 66538173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).