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

C20H29Cl3N2O2 — CID 17216237

IUPACN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cccc(CNCCN(C)C)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-4-24-19-7-5-6-17(14-22-12-13-23(2)3)20(19)25-15-16-8-10-18(21)11-9-16;;/h5-11,22H,4,12-15H2,1-3H3;2*1H
InChIKeyXQPGXOSUCJORAF-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.81
Rot. Bonds10

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

N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 17216237) has the molecular formula C20H29Cl3N2O2 and a molecular weight of 435.82 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
PubChem CID17216237
Molecular FormulaC20H29Cl3N2O2
Molecular Weight435.82 g/mol
Exact Mass434.13
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cccc(CNCCN(C)C)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-4-24-19-7-5-6-17(14-22-12-13-23(2)3)20(19)25-15-16-8-10-18(21)11-9-16;;/h5-11,22H,4,12-15H2,1-3H3;2*1H
InChIKeyXQPGXOSUCJORAF-UHFFFAOYSA-N
XLogP4.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.81
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

2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208783
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17206149
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 17206174
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212733
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212716
4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212731
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214963
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17290756
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17216179
2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17206072

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (CID 17216237) is N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is CCOc1cccc(CNCCN(C)C)c1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The InChIKey is XQPGXOSUCJORAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.2ClH/c1-4-24-19-7-5-6-17(14-22-12-13-23(2)3)20(19)25-15-16-8-10-18(21)11-9-16;;/h5-11,22H,4,12-15H2,1-3H3;2*1H.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 435.82 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17216237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).