N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C23H29BrClFN2O2 — CID 66538417

IUPACN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H29BrClFN2O2/c1-3-28-10-6-7-17(28)14-27-13-16-11-22(29-4-2)23(12-19(16)24)30-15-18-20(25)8-5-9-21(18)26/h5,8-9,11-12,17,27H,3-4,6-7,10,13-15H2,1-2H3
InChIKeyKGBHKPBFRSWBSR-UHFFFAOYSA-N
MW499.85 g/mol
LogP5.79
Rot. Bonds10

About N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 66538417) has the molecular formula C23H29BrClFN2O2 and a molecular weight of 499.85 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID66538417
Molecular FormulaC23H29BrClFN2O2
Molecular Weight499.85 g/mol
Exact Mass498.11
IUPAC NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H29BrClFN2O2/c1-3-28-10-6-7-17(28)14-27-13-16-11-22(29-4-2)23(12-19(16)24)30-15-18-20(25)8-5-9-21(18)26/h5,8-9,11-12,17,27H,3-4,6-7,10,13-15H2,1-2H3
InChIKeyKGBHKPBFRSWBSR-UHFFFAOYSA-N
XLogP5.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986460
N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986596
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538173
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66533628
2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
CID 66533707
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-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537980
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride
CID 17213769
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537691

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 66538417) is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCOc1cc(CNCC2CCCN2CC)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is KGBHKPBFRSWBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrClFN2O2/c1-3-28-10-6-7-17(28)14-27-13-16-11-22(29-4-2)23(12-19(16)24)30-15-18-20(25)8-5-9-21(18)26/h5,8-9,11-12,17,27H,3-4,6-7,10,13-15H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 499.85 g/mol, XLogP of 5.79, 10 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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 66538417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).