N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

C23H30ClFN2O2 — CID 51986460

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCOc1cc(CNC[C@@H]2CCCN2CC)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H30ClFN2O2/c1-3-27-12-6-7-18(27)15-26-14-17-10-11-22(23(13-17)28-4-2)29-16-19-20(24)8-5-9-21(19)25/h5,8-11,13,18,26H,3-4,6-7,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyZEYBLLCZTPPOHN-SFHVURJKSA-N
MW420.96 g/mol
LogP5.03
Rot. Bonds10

About N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51986460) has the molecular formula C23H30ClFN2O2 and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51986460
Molecular FormulaC23H30ClFN2O2
Molecular Weight420.96 g/mol
Exact Mass420.20
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCOc1cc(CNC[C@@H]2CCCN2CC)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H30ClFN2O2/c1-3-27-12-6-7-18(27)15-26-14-17-10-11-22(23(13-17)28-4-2)29-16-19-20(24)8-5-9-21(19)25/h5,8-11,13,18,26H,3-4,6-7,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyZEYBLLCZTPPOHN-SFHVURJKSA-N
XLogP5.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538417
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986428
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
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-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986596
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
2-[2-ethoxy-4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 60590256
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 51986460) is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCOc1cc(CNC[C@@H]2CCCN2CC)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is ZEYBLLCZTPPOHN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClFN2O2/c1-3-27-12-6-7-18(27)15-26-14-17-10-11-22(23(13-17)28-4-2)29-16-19-20(24)8-5-9-21(19)25/h5,8-11,13,18,26H,3-4,6-7,12,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 420.96 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).