N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine

C18H24ClFN2O — CID 17215241

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C18H24ClFN2O/c1-3-22(4-2)11-5-10-21-13-15-7-9-18(23-15)14-6-8-17(20)16(19)12-14/h6-9,12,21H,3-5,10-11,13H2,1-2H3
InChIKeyBTKSZSAGTGWCLP-UHFFFAOYSA-N
MW338.85 g/mol
LogP4.56
Rot. Bonds9

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 17215241) has the molecular formula C18H24ClFN2O and a molecular weight of 338.85 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID17215241
Molecular FormulaC18H24ClFN2O
Molecular Weight338.85 g/mol
Exact Mass338.16
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C18H24ClFN2O/c1-3-22(4-2)11-5-10-21-13-15-7-9-18(23-15)14-6-8-17(20)16(19)12-14/h6-9,12,21H,3-5,10-11,13H2,1-2H3
InChIKeyBTKSZSAGTGWCLP-UHFFFAOYSA-N
XLogP4.56
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 17215241) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is BTKSZSAGTGWCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O/c1-3-22(4-2)11-5-10-21-13-15-7-9-18(23-15)14-6-8-17(20)16(19)12-14/h6-9,12,21H,3-5,10-11,13H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 338.85 g/mol, XLogP of 4.56, 9 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]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 17215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).