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

C21H30Cl4N2O2 — CID 17215527

IUPACN'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1.Cl.Cl
InChIInChI=1S/C21H28Cl2N2O2.2ClH/c1-3-24-10-7-11-25-14-16-12-19(23)21(20(13-16)26-4-2)27-15-17-8-5-6-9-18(17)22;;/h5-6,8-9,12-13,24-25H,3-4,7,10-11,14-15H2,1-2H3;2*1H
InChIKeyMWRNCDBGGDEMCT-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.90
Rot. Bonds12

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

N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215527) has the molecular formula C21H30Cl4N2O2 and a molecular weight of 484.30 g/mol. Its IUPAC name is N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215527
Molecular FormulaC21H30Cl4N2O2
Molecular Weight484.30 g/mol
Exact Mass482.11
IUPAC NameN'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1.Cl.Cl
InChIInChI=1S/C21H28Cl2N2O2.2ClH/c1-3-24-10-7-11-25-14-16-12-19(23)21(20(13-16)26-4-2)27-15-17-8-5-6-9-18(17)22;;/h5-6,8-9,12-13,24-25H,3-4,7,10-11,14-15H2,1-2H3;2*1H
InChIKeyMWRNCDBGGDEMCT-UHFFFAOYSA-N
XLogP5.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.90
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-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716416
N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215530
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210500
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N'-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215470
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208510
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162186
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546

Frequently Asked Questions

What is the IUPAC name of N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215527) is N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is CCNCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1.Cl.Cl.
What is the InChIKey of N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is MWRNCDBGGDEMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O2.2ClH/c1-3-24-10-7-11-25-14-16-12-19(23)21(20(13-16)26-4-2)27-15-17-8-5-6-9-18(17)22;;/h5-6,8-9,12-13,24-25H,3-4,7,10-11,14-15H2,1-2H3;2*1H.
What are the key properties of N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 484.30 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).