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

C23H32Cl2N2O2 — CID 66537619

IUPACN-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCN(CC)CC)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H32Cl2N2O2/c1-4-27(5-2)13-9-12-26-16-19-14-22(28-6-3)23(15-21(19)25)29-17-18-10-7-8-11-20(18)24/h7-8,10-11,14-15,26H,4-6,9,12-13,16-17H2,1-3H3
InChIKeyPEOMBJQJDIWYJV-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.79
Rot. Bonds13

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

N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 66537619) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID66537619
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC NameN-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCN(CC)CC)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H32Cl2N2O2/c1-4-27(5-2)13-9-12-26-16-19-14-22(28-6-3)23(15-21(19)25)29-17-18-10-7-8-11-20(18)24/h7-8,10-11,14-15,26H,4-6,9,12-13,16-17H2,1-3H3
InChIKeyPEOMBJQJDIWYJV-UHFFFAOYSA-N
XLogP5.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.79
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-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66531260
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 17216180
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17216179
N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538081
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215073
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 66537619) is N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCOc1cc(CNCCCN(CC)CC)c(Cl)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is PEOMBJQJDIWYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N2O2/c1-4-27(5-2)13-9-12-26-16-19-14-22(28-6-3)23(15-21(19)25)29-17-18-10-7-8-11-20(18)24/h7-8,10-11,14-15,26H,4-6,9,12-13,16-17H2,1-3H3.
What are the key properties of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 439.43 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 66537619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).