N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride

C19H24Cl3FN2O2-2 — CID 21233350

IUPACN'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
SMILESCNCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.[Cl-].[Cl-]
InChIInChI=1S/C19H24ClFN2O2.2ClH/c1-22-8-3-9-23-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14;;/h4-7,10-11,22-23H,3,8-9,12-13H2,1-2H3;2*1H/p-2
InChIKeyNUJMOCGLEWAEDE-UHFFFAOYSA-L
MW437.77 g/mol
LogP-2.23
Rot. Bonds10

About N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride

N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride (PubChem CID 21233350) has the molecular formula C19H24Cl3FN2O2-2 and a molecular weight of 437.77 g/mol. Its IUPAC name is N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride.

Molecular Properties

Compound NameN'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
PubChem CID21233350
Molecular FormulaC19H24Cl3FN2O2-2
Molecular Weight437.77 g/mol
Exact Mass436.09
IUPAC NameN'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
SMILESCNCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.[Cl-].[Cl-]
InChIInChI=1S/C19H24ClFN2O2.2ClH/c1-22-8-3-9-23-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14;;/h4-7,10-11,22-23H,3,8-9,12-13H2,1-2H3;2*1H/p-2
InChIKeyNUJMOCGLEWAEDE-UHFFFAOYSA-L
XLogP-2.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332647
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209705
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333153
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535

Frequently Asked Questions

What is the IUPAC name of N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride?
The IUPAC name of N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride (CID 21233350) is N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride.
What is the SMILES notation for N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride?
The canonical SMILES for N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride is CNCCCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.[Cl-].[Cl-].
What is the InChIKey of N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride?
The InChIKey is NUJMOCGLEWAEDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H24ClFN2O2.2ClH/c1-22-8-3-9-23-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14;;/h4-7,10-11,22-23H,3,8-9,12-13H2,1-2H3;2*1H/p-2.
What are the key properties of N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride?
N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride has a molecular weight of 437.77 g/mol, XLogP of -2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride is sourced from PubChem (CID 21233350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).