1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride

C21H29Cl2FN2O — CID 17213769

IUPAC1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1ccccc1OCc1ccccc1F.Cl.Cl
InChIInChI=1S/C21H27FN2O.2ClH/c1-2-24-13-7-10-19(24)15-23-14-17-8-4-6-12-21(17)25-16-18-9-3-5-11-20(18)22;;/h3-6,8-9,11-12,19,23H,2,7,10,13-16H2,1H3;2*1H
InChIKeyNRIKIVPIXYAUHA-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.82
Rot. Bonds8

About 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride

1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride (PubChem CID 17213769) has the molecular formula C21H29Cl2FN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride
PubChem CID17213769
Molecular FormulaC21H29Cl2FN2O
Molecular Weight415.38 g/mol
Exact Mass414.16
IUPAC Name1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1ccccc1OCc1ccccc1F.Cl.Cl
InChIInChI=1S/C21H27FN2O.2ClH/c1-2-24-13-7-10-19(24)15-23-14-17-8-4-6-12-21(17)25-16-18-9-3-5-11-20(18)22;;/h3-6,8-9,11-12,19,23H,2,7,10,13-16H2,1H3;2*1H
InChIKeyNRIKIVPIXYAUHA-UHFFFAOYSA-N
XLogP4.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;dihydrochloride
CID 172886980
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-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213717
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628113
1-(1-ethylpyrrolidin-2-yl)-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 17213818
1-(1-ethylpyrrolidin-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 43180690
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28618409
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213859
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 51627850
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628251

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride?
The IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride (CID 17213769) is 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride.
What is the SMILES notation for 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride?
The canonical SMILES for 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride is CCN1CCCC1CNCc1ccccc1OCc1ccccc1F.Cl.Cl.
What is the InChIKey of 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride?
The InChIKey is NRIKIVPIXYAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O.2ClH/c1-2-24-13-7-10-19(24)15-23-14-17-8-4-6-12-21(17)25-16-18-9-3-5-11-20(18)22;;/h3-6,8-9,11-12,19,23H,2,7,10,13-16H2,1H3;2*1H.
What are the key properties of 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride?
1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride has a molecular weight of 415.38 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine;dihydrochloride is sourced from PubChem (CID 17213769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).