N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride

C16H19ClN2O — CID 2958593

IUPACN-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
SMILESC=CCOc1ccccc1CNCc1cccnc1.Cl
InChIInChI=1S/C16H18N2O.ClH/c1-2-10-19-16-8-4-3-7-15(16)13-18-12-14-6-5-9-17-11-14;/h2-9,11,18H,1,10,12-13H2;1H
InChIKeyXUWJLTUKXAHZIY-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.36
Rot. Bonds7

About N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride

N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride (PubChem CID 2958593) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
PubChem CID2958593
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC NameN-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
SMILESC=CCOc1ccccc1CNCc1cccnc1.Cl
InChIInChI=1S/C16H18N2O.ClH/c1-2-10-19-16-8-4-3-7-15(16)13-18-12-14-6-5-9-17-11-14;/h2-9,11,18H,1,10,12-13H2;1H
InChIKeyXUWJLTUKXAHZIY-UHFFFAOYSA-N
XLogP3.36
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The IUPAC name of N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride (CID 2958593) is N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The canonical SMILES for N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride is C=CCOc1ccccc1CNCc1cccnc1.Cl.
What is the InChIKey of N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The InChIKey is XUWJLTUKXAHZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.ClH/c1-2-10-19-16-8-4-3-7-15(16)13-18-12-14-6-5-9-17-11-14;/h2-9,11,18H,1,10,12-13H2;1H.
What are the key properties of N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-prop-2-enoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride is sourced from PubChem (CID 2958593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).