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

C21H30BrCl3N2O — CID 17215024

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C21H28BrClN2O.2ClH/c1-3-25(4-2)13-5-12-24-15-18-14-19(22)8-11-21(18)26-16-17-6-9-20(23)10-7-17;;/h6-11,14,24H,3-5,12-13,15-16H2,1-2H3;2*1H
InChIKeyMUEHEQQTEDODNP-UHFFFAOYSA-N
MW512.75 g/mol
LogP6.35
Rot. Bonds11

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

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215024) has the molecular formula C21H30BrCl3N2O and a molecular weight of 512.75 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215024
Molecular FormulaC21H30BrCl3N2O
Molecular Weight512.75 g/mol
Exact Mass510.06
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C21H28BrClN2O.2ClH/c1-3-25(4-2)13-5-12-24-15-18-14-19(22)8-11-21(18)26-16-17-6-9-20(23)10-7-17;;/h6-11,14,24H,3-5,12-13,15-16H2,1-2H3;2*1H
InChIKeyMUEHEQQTEDODNP-UHFFFAOYSA-N
XLogP6.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 56.35
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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Related Compounds

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214963
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866336
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295184
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 17215024) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is MUEHEQQTEDODNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClN2O.2ClH/c1-3-25(4-2)13-5-12-24-15-18-14-19(22)8-11-21(18)26-16-17-6-9-20(23)10-7-17;;/h6-11,14,24H,3-5,12-13,15-16H2,1-2H3;2*1H.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 512.75 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).