ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate

C12H18N2O2 — CID 102877449

IUPACethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cncc(C)c1
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)4-5-13-8-11-6-10(2)7-14-9-11/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyVQVVXSMHGIIYGG-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.43
Rot. Bonds6

About ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate

ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate (PubChem CID 102877449) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
PubChem CID102877449
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cncc(C)c1
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)4-5-13-8-11-6-10(2)7-14-9-11/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyVQVVXSMHGIIYGG-UHFFFAOYSA-N
XLogP1.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880746
3-[(5-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 102881036
N'-[(5-methyl-3-pyridinyl)methyl]ethane-1,2-diamine
CID 21271666
ethyl 3-[(2-methoxy-4-pyridinyl)methylamino]propanoate
CID 62990254
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608
ethyl 3-[[5-chloro-6-(4-methylphenoxy)-3-pyridinyl]methylamino]propanoate
CID 118176702
ethyl 3-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761064
ethyl 3-[(6-methoxy-3-pyridinyl)methylamino]propanoate
CID 62989927
1-[(5-methyl-3-pyridinyl)methylamino]pentan-3-ol
CID 102881090
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
methyl 2-bromo-3-[(5-methyl-3-pyridinyl)methylamino]propanoate
CID 103492308
methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate (CID 102877449) is ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate is CCOC(=O)CCNCc1cncc(C)c1.
What is the InChIKey of ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate?
The InChIKey is VQVVXSMHGIIYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-16-12(15)4-5-13-8-11-6-10(2)7-14-9-11/h6-7,9,13H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate?
ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate has a molecular weight of 222.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate is sourced from PubChem (CID 102877449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).