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

C15H20Cl3FN2O — CID 17333119

IUPACN'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.Cl
InChIInChI=1S/C15H18ClFN2O.2ClH/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;2*1H
InChIKeyYSHNWBLHNHXXPM-UHFFFAOYSA-N
MW369.70 g/mol
LogP4.28
Rot. Bonds7

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

N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (PubChem CID 17333119) has the molecular formula C15H20Cl3FN2O and a molecular weight of 369.70 g/mol. Its IUPAC name is N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
PubChem CID17333119
Molecular FormulaC15H20Cl3FN2O
Molecular Weight369.70 g/mol
Exact Mass368.06
IUPAC NameN'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.Cl
InChIInChI=1S/C15H18ClFN2O.2ClH/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;2*1H
InChIKeyYSHNWBLHNHXXPM-UHFFFAOYSA-N
XLogP4.28
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.70
LogP ≤ 54.28
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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Related Compounds

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]-2-methylpropan-1-amine;hydrochloride
CID 17333094
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
CID 4724597
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17333127
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
CID 6498246
N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
CID 4724375
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
CID 17057126
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215877
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (CID 17333119) is N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is CNCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1.Cl.Cl.
What is the InChIKey of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The InChIKey is YSHNWBLHNHXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O.2ClH/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;2*1H.
What are the key properties of N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride has a molecular weight of 369.70 g/mol, XLogP of 4.28, 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;dihydrochloride is sourced from PubChem (CID 17333119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).