N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

C18H24Cl3FN2O — CID 17215877

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.Cl
InChIInChI=1S/C18H22ClFN2O.2ClH/c1-2-22-9-3-4-14(22)11-21-12-15-6-8-18(23-15)13-5-7-17(20)16(19)10-13;;/h5-8,10,14,21H,2-4,9,11-12H2,1H3;2*1H
InChIKeyDGAKHHRFXAQJHK-UHFFFAOYSA-N
MW409.76 g/mol
LogP5.16
Rot. Bonds6

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (PubChem CID 17215877) has the molecular formula C18H24Cl3FN2O and a molecular weight of 409.76 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
PubChem CID17215877
Molecular FormulaC18H24Cl3FN2O
Molecular Weight409.76 g/mol
Exact Mass408.09
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
SMILESCCN1CCCC1CNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.Cl
InChIInChI=1S/C18H22ClFN2O.2ClH/c1-2-22-9-3-4-14(22)11-21-12-15-6-8-18(23-15)13-5-7-17(20)16(19)10-13;;/h5-8,10,14,21H,2-4,9,11-12H2,1H3;2*1H
InChIKeyDGAKHHRFXAQJHK-UHFFFAOYSA-N
XLogP5.16
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.76
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215932
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215859
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215876
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215860
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
N-[(5-chlorofuran-2-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine;hydrochloride
CID 115593264
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 4724568
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333119

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (CID 17215877) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is CCN1CCCC1CNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.Cl.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
The InChIKey is DGAKHHRFXAQJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O.2ClH/c1-2-22-9-3-4-14(22)11-21-12-15-6-8-18(23-15)13-5-7-17(20)16(19)10-13;;/h5-8,10,14,21H,2-4,9,11-12H2,1H3;2*1H.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride has a molecular weight of 409.76 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17215877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).