1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane

C13H22N2O2 — CID 142409465

IUPAC1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
SMILESCC.CC(=O)c1ccc(OCCCCN)cn1
InChIInChI=1S/C11H16N2O2.C2H6/c1-9(14)11-5-4-10(8-13-11)15-7-3-2-6-12;1-2/h4-5,8H,2-3,6-7,12H2,1H3;1-2H3
InChIKeyZKHRNQNYTYVSKR-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.43
Rot. Bonds6

About 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane

1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane (PubChem CID 142409465) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane.

Molecular Properties

Compound Name1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
PubChem CID142409465
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
SMILESCC.CC(=O)c1ccc(OCCCCN)cn1
InChIInChI=1S/C11H16N2O2.C2H6/c1-9(14)11-5-4-10(8-13-11)15-7-3-2-6-12;1-2/h4-5,8H,2-3,6-7,12H2,1H3;1-2H3
InChIKeyZKHRNQNYTYVSKR-UHFFFAOYSA-N
XLogP2.43
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone
CID 142409466
1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
CID 83119690
1-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-pyridinyl]ethanone
CID 112587862
1-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026
1-[5-(2-cyclobutylethoxy)-2-pyridinyl]ethanone
CID 106202175
1-(5-octoxy-2-pyridinyl)propan-1-one
CID 112583834
1-[5-(2-thiophen-2-ylethoxy)-2-pyridinyl]ethanone
CID 83119183
5-[3-(diethylamino)propoxy]pyridine-2-carboxamide
CID 70024407
1-[5-(4-ethoxyphenoxy)-2-pyridinyl]ethanone
CID 83119038
1-[5-[(6-methyl-3-pyridinyl)oxy]-2-pyridinyl]ethanone
CID 83119787
5-(6-ethoxy-6-oxohexoxy)pyridine-2-carboxylic acid
CID 79794520
5-(3-methoxypropoxy)pyridine-2-carbothioamide
CID 115488901

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane?
The IUPAC name of 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane (CID 142409465) is 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane.
What is the SMILES notation for 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane?
The canonical SMILES for 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane is CC.CC(=O)c1ccc(OCCCCN)cn1.
What is the InChIKey of 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane?
The InChIKey is ZKHRNQNYTYVSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C2H6/c1-9(14)11-5-4-10(8-13-11)15-7-3-2-6-12;1-2/h4-5,8H,2-3,6-7,12H2,1H3;1-2H3.
What are the key properties of 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane?
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane has a molecular weight of 238.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane is sourced from PubChem (CID 142409465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).