N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride

C18H24BrCl2FN2O — CID 17295184

IUPACN'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1cc(Br)ccc1OCc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C18H22BrFN2O.2ClH/c1-21-9-2-10-22-12-15-11-16(19)5-8-18(15)23-13-14-3-6-17(20)7-4-14;;/h3-8,11,21-22H,2,9-10,12-13H2,1H3;2*1H
InChIKeyWSKWBKOJQPAWEL-UHFFFAOYSA-N
MW454.21 g/mol
LogP4.71
Rot. Bonds9

About N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride

N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (PubChem CID 17295184) has the molecular formula C18H24BrCl2FN2O and a molecular weight of 454.21 g/mol. Its IUPAC name is N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
PubChem CID17295184
Molecular FormulaC18H24BrCl2FN2O
Molecular Weight454.21 g/mol
Exact Mass452.04
IUPAC NameN'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1cc(Br)ccc1OCc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C18H22BrFN2O.2ClH/c1-21-9-2-10-22-12-15-11-16(19)5-8-18(15)23-13-14-3-6-17(20)7-4-14;;/h3-8,11,21-22H,2,9-10,12-13H2,1H3;2*1H
InChIKeyWSKWBKOJQPAWEL-UHFFFAOYSA-N
XLogP4.71
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 54.71
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

2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720668
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720637
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291422
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 60881982
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934

Frequently Asked Questions

What is the IUPAC name of N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (CID 17295184) is N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is CNCCCNCc1cc(Br)ccc1OCc1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The InChIKey is WSKWBKOJQPAWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O.2ClH/c1-21-9-2-10-22-12-15-11-16(19)5-8-18(15)23-13-14-3-6-17(20)7-4-14;;/h3-8,11,21-22H,2,9-10,12-13H2,1H3;2*1H.
What are the key properties of N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride has a molecular weight of 454.21 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17295184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).