5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine

C10H13ClN2O — CID 170499115

IUPAC5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
SMILESCOc1cc(C=CCCCl)cnc1N
InChIInChI=1S/C10H13ClN2O/c1-14-9-6-8(4-2-3-5-11)7-13-10(9)12/h2,4,6-7H,3,5H2,1H3,(H2,12,13)
InChIKeyWEJIBSBHMCBQDE-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.31
Rot. Bonds4

About 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine

5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine (PubChem CID 170499115) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine.

Molecular Properties

Compound Name5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
PubChem CID170499115
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
SMILESCOc1cc(C=CCCCl)cnc1N
InChIInChI=1S/C10H13ClN2O/c1-14-9-6-8(4-2-3-5-11)7-13-10(9)12/h2,4,6-7H,3,5H2,1H3,(H2,12,13)
InChIKeyWEJIBSBHMCBQDE-UHFFFAOYSA-N
XLogP2.31
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.31
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 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine?
The IUPAC name of 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine (CID 170499115) is 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine.
What is the SMILES notation for 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine?
The canonical SMILES for 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine is COc1cc(C=CCCCl)cnc1N.
What is the InChIKey of 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine?
The InChIKey is WEJIBSBHMCBQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-14-9-6-8(4-2-3-5-11)7-13-10(9)12/h2,4,6-7H,3,5H2,1H3,(H2,12,13).
What are the key properties of 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine?
5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine has a molecular weight of 212.68 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine is sourced from PubChem (CID 170499115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).