butyl 2-(dimethylamino)pyridine-4-carboxylate

C12H18N2O2 — CID 78968867

IUPACbutyl 2-(dimethylamino)pyridine-4-carboxylate
SMILESCCCCOC(=O)c1ccnc(N(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-4-5-8-16-12(15)10-6-7-13-11(9-10)14(2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVNLZBUQNTBQQIQ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.10
Rot. Bonds5

About butyl 2-(dimethylamino)pyridine-4-carboxylate

butyl 2-(dimethylamino)pyridine-4-carboxylate (PubChem CID 78968867) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is butyl 2-(dimethylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(dimethylamino)pyridine-4-carboxylate
PubChem CID78968867
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namebutyl 2-(dimethylamino)pyridine-4-carboxylate
SMILESCCCCOC(=O)c1ccnc(N(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-4-5-8-16-12(15)10-6-7-13-11(9-10)14(2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVNLZBUQNTBQQIQ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
octyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325028
5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 159072867
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
hexyl 2-formylpyridine-4-carboxylate
CID 54083120
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
pentyl pyridine-4-carboxylate
CID 531655
propyl 2-chloropyridine-4-carboxylate
CID 24723709
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dimethylamino)pyridine-4-carboxylate?
The IUPAC name of butyl 2-(dimethylamino)pyridine-4-carboxylate (CID 78968867) is butyl 2-(dimethylamino)pyridine-4-carboxylate.
What is the SMILES notation for butyl 2-(dimethylamino)pyridine-4-carboxylate?
The canonical SMILES for butyl 2-(dimethylamino)pyridine-4-carboxylate is CCCCOC(=O)c1ccnc(N(C)C)c1.
What is the InChIKey of butyl 2-(dimethylamino)pyridine-4-carboxylate?
The InChIKey is VNLZBUQNTBQQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-5-8-16-12(15)10-6-7-13-11(9-10)14(2)3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of butyl 2-(dimethylamino)pyridine-4-carboxylate?
butyl 2-(dimethylamino)pyridine-4-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dimethylamino)pyridine-4-carboxylate is sourced from PubChem (CID 78968867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).