N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

C15H26Cl4N2O — CID 17159636

IUPACN-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1c(Cl)cc(CNCCN(CC)CC)cc1Cl.Cl.Cl
InChIInChI=1S/C15H24Cl2N2O.2ClH/c1-4-19(5-2)8-7-18-11-12-9-13(16)15(20-6-3)14(17)10-12;;/h9-10,18H,4-8,11H2,1-3H3;2*1H
InChIKeyAGWLNHRUUPVKAR-UHFFFAOYSA-N
MW392.20 g/mol
LogP4.67
Rot. Bonds9

About N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 17159636) has the molecular formula C15H26Cl4N2O and a molecular weight of 392.20 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID17159636
Molecular FormulaC15H26Cl4N2O
Molecular Weight392.20 g/mol
Exact Mass390.08
IUPAC NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1c(Cl)cc(CNCCN(CC)CC)cc1Cl.Cl.Cl
InChIInChI=1S/C15H24Cl2N2O.2ClH/c1-4-19(5-2)8-7-18-11-12-9-13(16)15(20-6-3)14(17)10-12;;/h9-10,18H,4-8,11H2,1-3H3;2*1H
InChIKeyAGWLNHRUUPVKAR-UHFFFAOYSA-N
XLogP4.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.67
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-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241424
2-[2-chloro-4-[[2-(diethylamino)ethylamino]methyl]-6-ethoxyphenoxy]acetamide;dihydrochloride
CID 17295349
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157748
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241597
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215065
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17295740
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156809

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 17159636) is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCOc1c(Cl)cc(CNCCN(CC)CC)cc1Cl.Cl.Cl.
What is the InChIKey of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is AGWLNHRUUPVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl2N2O.2ClH/c1-4-19(5-2)8-7-18-11-12-9-13(16)15(20-6-3)14(17)10-12;;/h9-10,18H,4-8,11H2,1-3H3;2*1H.
What are the key properties of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 392.20 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17159636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).