propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate

C12H22N2O2 — CID 82358740

IUPACpropyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESCCCOC(=O)C(C)N1CCC=CC1CN
InChIInChI=1S/C12H22N2O2/c1-3-8-16-12(15)10(2)14-7-5-4-6-11(14)9-13/h4,6,10-11H,3,5,7-9,13H2,1-2H3
InChIKeyMBCWLTKPJDXPAK-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.92
Rot. Bonds5

About propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate

propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate (PubChem CID 82358740) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate.

Molecular Properties

Compound Namepropyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
PubChem CID82358740
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namepropyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate
SMILESCCCOC(=O)C(C)N1CCC=CC1CN
InChIInChI=1S/C12H22N2O2/c1-3-8-16-12(15)10(2)14-7-5-4-6-11(14)9-13/h4,6,10-11H,3,5,7-9,13H2,1-2H3
InChIKeyMBCWLTKPJDXPAK-UHFFFAOYSA-N
XLogP0.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.92
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 propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The IUPAC name of propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate (CID 82358740) is propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate.
What is the SMILES notation for propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The canonical SMILES for propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate is CCCOC(=O)C(C)N1CCC=CC1CN.
What is the InChIKey of propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
The InChIKey is MBCWLTKPJDXPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-8-16-12(15)10(2)14-7-5-4-6-11(14)9-13/h4,6,10-11H,3,5,7-9,13H2,1-2H3.
What are the key properties of propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate?
propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate has a molecular weight of 226.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]propanoate is sourced from PubChem (CID 82358740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).