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

C22H30Cl2N2O2 — CID 66537532

IUPACN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H30Cl2N2O2/c1-4-26(5-2)12-11-25-15-18-13-21(27-6-3)22(14-20(18)24)28-16-17-7-9-19(23)10-8-17/h7-10,13-14,25H,4-6,11-12,15-16H2,1-3H3
InChIKeyWYZJFFSZKQQXGF-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.40
Rot. Bonds12

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

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 66537532) has the molecular formula C22H30Cl2N2O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID66537532
Molecular FormulaC22H30Cl2N2O2
Molecular Weight425.40 g/mol
Exact Mass424.17
IUPAC NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H30Cl2N2O2/c1-4-26(5-2)12-11-25-15-18-13-21(27-6-3)22(14-20(18)24)28-16-17-7-9-19(23)10-8-17/h7-10,13-14,25H,4-6,11-12,15-16H2,1-3H3
InChIKeyWYZJFFSZKQQXGF-UHFFFAOYSA-N
XLogP5.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.40
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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66530757
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66531453
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537619
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 66537532) is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1cc(CNCCN(CC)CC)c(Cl)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is WYZJFFSZKQQXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O2/c1-4-26(5-2)12-11-25-15-18-13-21(27-6-3)22(14-20(18)24)28-16-17-7-9-19(23)10-8-17/h7-10,13-14,25H,4-6,11-12,15-16H2,1-3H3.
What are the key properties of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 425.40 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 66537532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).