N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine

C11H17ClN2O — CID 83187597

IUPACN-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine
SMILESCCOc1cccc(NC(C)CCCl)n1
InChIInChI=1S/C11H17ClN2O/c1-3-15-11-6-4-5-10(14-11)13-9(2)7-8-12/h4-6,9H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyBNJDLTMGMWVELV-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.91
Rot. Bonds6

About N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine

N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine (PubChem CID 83187597) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine
PubChem CID83187597
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC NameN-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine
SMILESCCOc1cccc(NC(C)CCCl)n1
InChIInChI=1S/C11H17ClN2O/c1-3-15-11-6-4-5-10(14-11)13-9(2)7-8-12/h4-6,9H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyBNJDLTMGMWVELV-UHFFFAOYSA-N
XLogP2.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine (CID 83187597) is N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine is CCOc1cccc(NC(C)CCCl)n1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine?
The InChIKey is BNJDLTMGMWVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-3-15-11-6-4-5-10(14-11)13-9(2)7-8-12/h4-6,9H,3,7-8H2,1-2H3,(H,13,14).
What are the key properties of N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine?
N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine has a molecular weight of 228.72 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-6-ethoxypyridin-2-amine is sourced from PubChem (CID 83187597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).