[2-(dimethylamino)-4-pyridinyl]methyl butanoate

C12H18N2O2 — CID 75453207

IUPAC[2-(dimethylamino)-4-pyridinyl]methyl butanoate
SMILESCCCC(=O)OCc1ccnc(N(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-4-5-12(15)16-9-10-6-7-13-11(8-10)14(2)3/h6-8H,4-5,9H2,1-3H3
InChIKeyWPAPCDAKBQJRKA-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.99
Rot. Bonds5

About [2-(dimethylamino)-4-pyridinyl]methyl butanoate

[2-(dimethylamino)-4-pyridinyl]methyl butanoate (PubChem CID 75453207) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [2-(dimethylamino)-4-pyridinyl]methyl butanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-4-pyridinyl]methyl butanoate
PubChem CID75453207
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[2-(dimethylamino)-4-pyridinyl]methyl butanoate
SMILESCCCC(=O)OCc1ccnc(N(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-4-5-12(15)16-9-10-6-7-13-11(8-10)14(2)3/h6-8H,4-5,9H2,1-3H3
InChIKeyWPAPCDAKBQJRKA-UHFFFAOYSA-N
XLogP1.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-pyridinyl]methyl butanoate?
The IUPAC name of [2-(dimethylamino)-4-pyridinyl]methyl butanoate (CID 75453207) is [2-(dimethylamino)-4-pyridinyl]methyl butanoate.
What is the SMILES notation for [2-(dimethylamino)-4-pyridinyl]methyl butanoate?
The canonical SMILES for [2-(dimethylamino)-4-pyridinyl]methyl butanoate is CCCC(=O)OCc1ccnc(N(C)C)c1.
What is the InChIKey of [2-(dimethylamino)-4-pyridinyl]methyl butanoate?
The InChIKey is WPAPCDAKBQJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-5-12(15)16-9-10-6-7-13-11(8-10)14(2)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of [2-(dimethylamino)-4-pyridinyl]methyl butanoate?
[2-(dimethylamino)-4-pyridinyl]methyl butanoate has a molecular weight of 222.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-pyridinyl]methyl butanoate is sourced from PubChem (CID 75453207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).