N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride

C25H33Cl2FN2O — CID 17215108

IUPACN',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12.Cl.Cl
InChIInChI=1S/C25H31FN2O.2ClH/c1-3-28(4-2)17-7-16-27-18-24-23-9-6-5-8-21(23)12-15-25(24)29-19-20-10-13-22(26)14-11-20;;/h5-6,8-15,27H,3-4,7,16-19H2,1-2H3;2*1H
InChIKeyQLOLQZUYEFITKL-UHFFFAOYSA-N
MW467.46 g/mol
LogP6.22
Rot. Bonds11

About N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17215108) has the molecular formula C25H33Cl2FN2O and a molecular weight of 467.46 g/mol. Its IUPAC name is N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17215108
Molecular FormulaC25H33Cl2FN2O
Molecular Weight467.46 g/mol
Exact Mass466.20
IUPAC NameN',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12.Cl.Cl
InChIInChI=1S/C25H31FN2O.2ClH/c1-3-28(4-2)17-7-16-27-18-24-23-9-6-5-8-21(23)12-15-25(24)29-19-20-10-13-22(26)14-11-20;;/h5-6,8-15,27H,3-4,7,16-19H2,1-2H3;2*1H
InChIKeyQLOLQZUYEFITKL-UHFFFAOYSA-N
XLogP6.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-[(2-phenylmethoxynaphthalen-1-yl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294781
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215107
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-methylbutan-1-amine
CID 17210543
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-2-phenylethanamine
CID 4715865
N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]heptan-1-amine;hydrochloride
CID 17054858
N',N'-dimethyl-N-[(2-phenylmethoxynaphthalen-1-yl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294780
N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 54849521
N-methyl-N'-[(2-phenylmethoxynaphthalen-1-yl)methyl]propane-1,3-diamine;dihydrochloride
CID 17294784
N',N'-diethyl-N-[[1-[(2-phenylmethoxynaphthalen-1-yl)methyl]naphthalen-2-yl]methyl]ethane-1,2-diamine
CID 166589882
N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214994
2-[3-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]propylamino]ethanol
CID 17214333
3-ethoxy-N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine
CID 17054847

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride (CID 17215108) is N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride is CCN(CC)CCCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is QLOLQZUYEFITKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O.2ClH/c1-3-28(4-2)17-7-16-27-18-24-23-9-6-5-8-21(23)12-15-25(24)29-19-20-10-13-22(26)14-11-20;;/h5-6,8-15,27H,3-4,7,16-19H2,1-2H3;2*1H.
What are the key properties of N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 467.46 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).