N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride

C20H28Cl4N2O2 — CID 17216215

IUPACN'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCCOc1cccc(CNCCCNC)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C20H26Cl2N2O2.2ClH/c1-3-25-19-7-4-6-15(13-24-11-5-10-23-2)20(19)26-14-16-8-9-17(21)12-18(16)22;;/h4,6-9,12,23-24H,3,5,10-11,13-14H2,1-2H3;2*1H
InChIKeyPSYCQSXQNQLIIH-UHFFFAOYSA-N
MW470.27 g/mol
LogP5.51
Rot. Bonds11

About N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride

N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (PubChem CID 17216215) has the molecular formula C20H28Cl4N2O2 and a molecular weight of 470.27 g/mol. Its IUPAC name is N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
PubChem CID17216215
Molecular FormulaC20H28Cl4N2O2
Molecular Weight470.27 g/mol
Exact Mass468.09
IUPAC NameN'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCCOc1cccc(CNCCCNC)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C20H26Cl2N2O2.2ClH/c1-3-25-19-7-4-6-15(13-24-11-5-10-23-2)20(19)26-14-16-8-9-17(21)12-18(16)22;;/h4,6-9,12,23-24H,3,5,10-11,13-14H2,1-2H3;2*1H
InChIKeyPSYCQSXQNQLIIH-UHFFFAOYSA-N
XLogP5.51
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 55.51
H-Bond Donors ≤ 52
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-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 17212686
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17206183
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212650
(2R)-1-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propan-2-ol
CID 51987173
2-(2,4-dichlorophenyl)-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17209966
2-[3-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214062
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879
3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 17207603
2-(2,4-dichlorophenyl)-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine
CID 17209851
1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
1-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 17212712
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride (CID 17216215) is N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is CCOc1cccc(CNCCCNC)c1OCc1ccc(Cl)cc1Cl.Cl.Cl.
What is the InChIKey of N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The InChIKey is PSYCQSXQNQLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O2.2ClH/c1-3-25-19-7-4-6-15(13-24-11-5-10-23-2)20(19)26-14-16-8-9-17(21)12-18(16)22;;/h4,6-9,12,23-24H,3,5,10-11,13-14H2,1-2H3;2*1H.
What are the key properties of N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride has a molecular weight of 470.27 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17216215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).