6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid

C16H18N2O3 — CID 106904670

IUPAC6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCCOc2ccccc2)n1
InChIInChI=1S/C16H18N2O3/c19-16(20)15-9-4-6-13(18-15)12-17-10-5-11-21-14-7-2-1-3-8-14/h1-4,6-9,17H,5,10-12H2,(H,19,20)
InChIKeyNCEXEOYGXKWBPE-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.34
Rot. Bonds8

About 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid

6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106904670) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106904670
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CNCCCOc2ccccc2)n1
InChIInChI=1S/C16H18N2O3/c19-16(20)15-9-4-6-13(18-15)12-17-10-5-11-21-14-7-2-1-3-8-14/h1-4,6-9,17H,5,10-12H2,(H,19,20)
InChIKeyNCEXEOYGXKWBPE-UHFFFAOYSA-N
XLogP2.34
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-phenoxyethylamino)methyl]pyridine-2-carboxylic acid
CID 106904547
6-(3-phenoxypropylamino)pyridine-2-carboxylic acid
CID 62380614
6-(phenoxymethyl)pyridine-2-carboxylic acid
CID 54566453
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
CID 106904962
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106325986
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
6-[[2-(3-methylphenyl)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904632
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133

Frequently Asked Questions

What is the IUPAC name of 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid (CID 106904670) is 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCCCOc2ccccc2)n1.
What is the InChIKey of 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is NCEXEOYGXKWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(20)15-9-4-6-13(18-15)12-17-10-5-11-21-14-7-2-1-3-8-14/h1-4,6-9,17H,5,10-12H2,(H,19,20).
What are the key properties of 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid?
6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).