N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

C22H29BrCl2N2O2 — CID 66538140

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(OC)c(OCc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C22H29BrCl2N2O2/c1-4-27(5-2)11-7-10-26-14-16-12-21(28-3)22(13-18(16)23)29-15-17-19(24)8-6-9-20(17)25/h6,8-9,12-13,26H,4-5,7,10-11,14-15H2,1-3H3
InChIKeyRJAAHWZPUGJKMC-UHFFFAOYSA-N
MW504.30 g/mol
LogP6.16
Rot. Bonds12

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 66538140) has the molecular formula C22H29BrCl2N2O2 and a molecular weight of 504.30 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID66538140
Molecular FormulaC22H29BrCl2N2O2
Molecular Weight504.30 g/mol
Exact Mass502.08
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(OC)c(OCc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C22H29BrCl2N2O2/c1-4-27(5-2)11-7-10-26-14-16-12-21(28-3)22(13-18(16)23)29-15-17-19(24)8-6-9-20(17)25/h6,8-9,12-13,26H,4-5,7,10-11,14-15H2,1-3H3
InChIKeyRJAAHWZPUGJKMC-UHFFFAOYSA-N
XLogP6.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 56.16
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-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538131
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-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 66538140) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cc(OC)c(OCc2c(Cl)cccc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is RJAAHWZPUGJKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrCl2N2O2/c1-4-27(5-2)11-7-10-26-14-16-12-21(28-3)22(13-18(16)23)29-15-17-19(24)8-6-9-20(17)25/h6,8-9,12-13,26H,4-5,7,10-11,14-15H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 504.30 g/mol, XLogP of 6.16, 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-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 66538140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).