N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

C18H32Cl2N2O2 — CID 17215845

IUPACN'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESC=CCc1cc(CNCCCNCC)cc(OC)c1OCC.Cl.Cl
InChIInChI=1S/C18H30N2O2.2ClH/c1-5-9-16-12-15(14-20-11-8-10-19-6-2)13-17(21-4)18(16)22-7-3;;/h5,12-13,19-20H,1,6-11,14H2,2-4H3;2*1H
InChIKeyRNWHDTVPJUKRLE-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.76
Rot. Bonds12

About N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215845) has the molecular formula C18H32Cl2N2O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215845
Molecular FormulaC18H32Cl2N2O2
Molecular Weight379.37 g/mol
Exact Mass378.18
IUPAC NameN'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESC=CCc1cc(CNCCCNCC)cc(OC)c1OCC.Cl.Cl
InChIInChI=1S/C18H30N2O2.2ClH/c1-5-9-16-12-15(14-20-11-8-10-19-6-2)13-17(21-4)18(16)22-7-3;;/h5,12-13,19-20H,1,6-11,14H2,2-4H3;2*1H
InChIKeyRNWHDTVPJUKRLE-UHFFFAOYSA-N
XLogP3.76
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
CID 17214431
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
CID 17214907
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
CID 17208796
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
CID 17213374
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]cyclohexanamine;hydrochloride
CID 17213329
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215845) is N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is C=CCc1cc(CNCCCNCC)cc(OC)c1OCC.Cl.Cl.
What is the InChIKey of N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is RNWHDTVPJUKRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.2ClH/c1-5-9-16-12-15(14-20-11-8-10-19-6-2)13-17(21-4)18(16)22-7-3;;/h5,12-13,19-20H,1,6-11,14H2,2-4H3;2*1H.
What are the key properties of N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 379.37 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).