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

C16H27Cl3N2O2 — CID 17215707

IUPACN'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESC=CCOc1c(Cl)cc(CNCCCNCC)cc1OC.Cl.Cl
InChIInChI=1S/C16H25ClN2O2.2ClH/c1-4-9-21-16-14(17)10-13(11-15(16)20-3)12-19-8-6-7-18-5-2;;/h4,10-11,18-19H,1,5-9,12H2,2-3H3;2*1H
InChIKeyWOCJEPYJNUGEGR-UHFFFAOYSA-N
MW385.76 g/mol
LogP3.85
Rot. Bonds11

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

N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215707) has the molecular formula C16H27Cl3N2O2 and a molecular weight of 385.76 g/mol. Its IUPAC name is N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215707
Molecular FormulaC16H27Cl3N2O2
Molecular Weight385.76 g/mol
Exact Mass384.11
IUPAC NameN'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESC=CCOc1c(Cl)cc(CNCCCNCC)cc1OC.Cl.Cl
InChIInChI=1S/C16H25ClN2O2.2ClH/c1-4-9-21-16-14(17)10-13(11-15(16)20-3)12-19-8-6-7-18-5-2;;/h4,10-11,18-19H,1,5-9,12H2,2-3H3;2*1H
InChIKeyWOCJEPYJNUGEGR-UHFFFAOYSA-N
XLogP3.85
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.85
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

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211747
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215707) is N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is C=CCOc1c(Cl)cc(CNCCCNCC)cc1OC.Cl.Cl.
What is the InChIKey of N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is WOCJEPYJNUGEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2.2ClH/c1-4-9-21-16-14(17)10-13(11-15(16)20-3)12-19-8-6-7-18-5-2;;/h4,10-11,18-19H,1,5-9,12H2,2-3H3;2*1H.
What are the key properties of N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 385.76 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).