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

C16H21Cl2FN2O — CID 44522288

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIInChI=1S/C16H20ClFN2O.ClH/c1-20(2)9-3-8-19-11-13-5-7-16(21-13)12-4-6-15(18)14(17)10-12;/h4-7,10,19H,3,8-9,11H2,1-2H3;1H
InChIKeyASKFMBPVRBLQOQ-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.20
Rot. Bonds7

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

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 44522288) has the molecular formula C16H21Cl2FN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID44522288
Molecular FormulaC16H21Cl2FN2O
Molecular Weight347.26 g/mol
Exact Mass346.10
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIInChI=1S/C16H20ClFN2O.ClH/c1-20(2)9-3-8-19-11-13-5-7-16(21-13)12-4-6-15(18)14(17)10-12;/h4-7,10,19H,3,8-9,11H2,1-2H3;1H
InChIKeyASKFMBPVRBLQOQ-UHFFFAOYSA-N
XLogP4.20
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.20
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'-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride (CID 44522288) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride is CN(C)CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is ASKFMBPVRBLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O.ClH/c1-20(2)9-3-8-19-11-13-5-7-16(21-13)12-4-6-15(18)14(17)10-12;/h4-7,10,19H,3,8-9,11H2,1-2H3;1H.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 347.26 g/mol, XLogP of 4.20, 7 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'-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44522288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).