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

C22H27Cl2FN2O2 — CID 66537691

IUPACN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C22H27Cl2FN2O2/c1-3-27-8-4-5-18(27)13-26-12-16-9-21(28-2)22(11-20(16)24)29-14-15-6-7-17(25)10-19(15)23/h6-7,9-11,18,26H,3-5,8,12-14H2,1-2H3
InChIKeyANHNYFNTTHDLRZ-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.29
Rot. Bonds9

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

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 66537691) has the molecular formula C22H27Cl2FN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID66537691
Molecular FormulaC22H27Cl2FN2O2
Molecular Weight441.37 g/mol
Exact Mass440.14
IUPAC NameN-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C22H27Cl2FN2O2/c1-3-27-8-4-5-18(27)13-26-12-16-9-21(28-2)22(11-20(16)24)29-14-15-6-7-17(25)10-19(15)23/h6-7,9-11,18,26H,3-5,8,12-14H2,1-2H3
InChIKeyANHNYFNTTHDLRZ-UHFFFAOYSA-N
XLogP5.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538173
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-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66530045
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537980
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 43199275
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 2989893
1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride
CID 17213769
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627904

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 66537691) is N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1cc(OC)c(OCc2ccc(F)cc2Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is ANHNYFNTTHDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2FN2O2/c1-3-27-8-4-5-18(27)13-26-12-16-9-21(28-2)22(11-20(16)24)29-14-15-6-7-17(25)10-19(15)23/h6-7,9-11,18,26H,3-5,8,12-14H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 441.37 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 66537691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).