1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride

C18H23ClN2O2 — CID 2959099

IUPAC1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
SMILESC=CCOc1ccc(CNCc2cccnc2)cc1OCC.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-3-10-22-17-8-7-15(11-18(17)21-4-2)12-20-14-16-6-5-9-19-13-16;/h3,5-9,11,13,20H,1,4,10,12,14H2,2H3;1H
InChIKeyPLURHLIOSIPRDO-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.76
Rot. Bonds9

About 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride

1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride (PubChem CID 2959099) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
PubChem CID2959099
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
SMILESC=CCOc1ccc(CNCc2cccnc2)cc1OCC.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-3-10-22-17-8-7-15(11-18(17)21-4-2)12-20-14-16-6-5-9-19-13-16;/h3,5-9,11,13,20H,1,4,10,12,14H2,2H3;1H
InChIKeyPLURHLIOSIPRDO-UHFFFAOYSA-N
XLogP3.76
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride (CID 2959099) is 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride is C=CCOc1ccc(CNCc2cccnc2)cc1OCC.Cl.
What is the InChIKey of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
The InChIKey is PLURHLIOSIPRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.ClH/c1-3-10-22-17-8-7-15(11-18(17)21-4-2)12-20-14-16-6-5-9-19-13-16;/h3,5-9,11,13,20H,1,4,10,12,14H2,2H3;1H.
What are the key properties of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 2959099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).