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

C15H19Cl2FN2O — CID 44522287

IUPACN'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride
SMILESCNCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIInChI=1S/C15H18ClFN2O.ClH/c1-18-7-2-8-19-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11;/h3-6,9,18-19H,2,7-8,10H2,1H3;1H
InChIKeyUMWVOWQNJMVRDM-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.86
Rot. Bonds7

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

N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride (PubChem CID 44522287) has the molecular formula C15H19Cl2FN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride
PubChem CID44522287
Molecular FormulaC15H19Cl2FN2O
Molecular Weight333.23 g/mol
Exact Mass332.09
IUPAC NameN'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride
SMILESCNCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl
InChIInChI=1S/C15H18ClFN2O.ClH/c1-18-7-2-8-19-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11;/h3-6,9,18-19H,2,7-8,10H2,1H3;1H
InChIKeyUMWVOWQNJMVRDM-UHFFFAOYSA-N
XLogP3.86
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-methylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride (CID 44522287) is N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride is CNCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.
What is the InChIKey of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride?
The InChIKey is UMWVOWQNJMVRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O.ClH/c1-18-7-2-8-19-10-12-4-6-15(20-12)11-3-5-14(17)13(16)9-11;/h3-6,9,18-19H,2,7-8,10H2,1H3;1H.
What are the key properties of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride?
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride has a molecular weight of 333.23 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 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-methylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44522287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).