N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

C16H30Cl2N2O2 — CID 17295740

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cc(CNCCN(CC)CC)ccc1OC.Cl.Cl
InChIInChI=1S/C16H28N2O2.2ClH/c1-5-18(6-2)11-10-17-13-14-8-9-15(19-4)16(12-14)20-7-3;;/h8-9,12,17H,5-7,10-11,13H2,1-4H3;2*1H
InChIKeyYWBIGKCRWLETGS-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.37
Rot. Bonds10

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 17295740) has the molecular formula C16H30Cl2N2O2 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID17295740
Molecular FormulaC16H30Cl2N2O2
Molecular Weight353.33 g/mol
Exact Mass352.17
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cc(CNCCN(CC)CC)ccc1OC.Cl.Cl
InChIInChI=1S/C16H28N2O2.2ClH/c1-5-18(6-2)11-10-17-13-14-8-9-15(19-4)16(12-14)20-7-3;;/h8-9,12,17H,5-7,10-11,13H2,1-4H3;2*1H
InChIKeyYWBIGKCRWLETGS-UHFFFAOYSA-N
XLogP3.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.37
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-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N',N'-diethyl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17294352
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435
N',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54849213
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 17295740) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCOc1cc(CNCCN(CC)CC)ccc1OC.Cl.Cl.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is YWBIGKCRWLETGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.2ClH/c1-5-18(6-2)11-10-17-13-14-8-9-15(19-4)16(12-14)20-7-3;;/h8-9,12,17H,5-7,10-11,13H2,1-4H3;2*1H.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 353.33 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17295740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).