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

C22H30BrClN2O2 — CID 66538221

IUPACN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C22H30BrClN2O2/c1-4-26(5-2)12-6-11-25-15-18-13-21(27-3)22(14-20(18)23)28-16-17-7-9-19(24)10-8-17/h7-10,13-14,25H,4-6,11-12,15-16H2,1-3H3
InChIKeyQINXFNPMEFBHKZ-UHFFFAOYSA-N
MW469.85 g/mol
LogP5.51
Rot. Bonds12

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

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 66538221) has the molecular formula C22H30BrClN2O2 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID66538221
Molecular FormulaC22H30BrClN2O2
Molecular Weight469.85 g/mol
Exact Mass468.12
IUPAC NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C22H30BrClN2O2/c1-4-26(5-2)12-6-11-25-15-18-13-21(27-3)22(14-20(18)23)28-16-17-7-9-19(24)10-8-17/h7-10,13-14,25H,4-6,11-12,15-16H2,1-3H3
InChIKeyQINXFNPMEFBHKZ-UHFFFAOYSA-N
XLogP5.51
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538140
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66534386
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66534473
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214963
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 66538221) is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is QINXFNPMEFBHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrClN2O2/c1-4-26(5-2)12-6-11-25-15-18-13-21(27-3)22(14-20(18)23)28-16-17-7-9-19(24)10-8-17/h7-10,13-14,25H,4-6,11-12,15-16H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 469.85 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 66538221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).