Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate

Name: Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₈N₂O₃ — CID 114408903

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate

SMILESCOC(=O)c1ccc(N)c(OCCCc2ccccc2)n1

InChIInChI=1S/C16H18N2O3/c1-20-16(19)14-10-9-13(17)15(18-14)21-11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11,17H2,1H3

InChIKeyKKLQKDONHIGVLF-UHFFFAOYSA-N

MW286.33 g/mol

LogP2.46

Rot. Bonds6

About Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate

Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate (PubChem CID 114408903) has the molecular formula C₁₆H₁₈N₂O₃ and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Name	Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate
PubChem CID	114408903
Molecular Formula	C₁₆H₁₈N₂O₃
Molecular Weight	286.33 g/mol
Exact Mass	286.13
IUPAC Name	methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate
SMILES	COC(=O)c1ccc(N)c(OCCCc2ccccc2)n1
InChI	InChI=1S/C16H18N2O3/c1-20-16(19)14-10-9-13(17)15(18-14)21-11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11,17H2,1H3
InChIKey	KKLQKDONHIGVLF-UHFFFAOYSA-N
XLogP	2.46
TPSA	74.44 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.33
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?

The IUPAC name of Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate (CID 114408903) is methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate.

What is the SMILES notation for Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?

The canonical SMILES for Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(OCCCc2ccccc2)n1.

What is the InChIKey of Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?

The InChIKey is KKLQKDONHIGVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-16(19)14-10-9-13(17)15(18-14)21-11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11,17H2,1H3.

What are the key properties of Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate?

Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-amino-6-(3-phenylpropoxy)pyridine-2-carboxylate is sourced from PubChem (CID 114408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 114408903 — identifiers, structure, computed properties (public domain)

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