5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine

C13H17ClN2 — CID 171555655

IUPAC5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine
SMILESC=Cc1c(/C=C(/Cl)C(C)C)cnc(N)c1C
InChIInChI=1S/C13H17ClN2/c1-5-11-9(4)13(15)16-7-10(11)6-12(14)8(2)3/h5-8H,1H2,2-4H3,(H2,15,16)/b12-6+
InChIKeyXPKMBLAWLGWQMY-WUXMJOGZSA-N
MW236.75 g/mol
LogP3.85
Rot. Bonds3

About 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine

5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine (PubChem CID 171555655) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine
PubChem CID171555655
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine
SMILESC=Cc1c(/C=C(/Cl)C(C)C)cnc(N)c1C
InChIInChI=1S/C13H17ClN2/c1-5-11-9(4)13(15)16-7-10(11)6-12(14)8(2)3/h5-8H,1H2,2-4H3,(H2,15,16)/b12-6+
InChIKeyXPKMBLAWLGWQMY-WUXMJOGZSA-N
XLogP3.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine?
The IUPAC name of 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine (CID 171555655) is 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine.
What is the SMILES notation for 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine?
The canonical SMILES for 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine is C=Cc1c(/C=C(/Cl)C(C)C)cnc(N)c1C.
What is the InChIKey of 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine?
The InChIKey is XPKMBLAWLGWQMY-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-5-11-9(4)13(15)16-7-10(11)6-12(14)8(2)3/h5-8H,1H2,2-4H3,(H2,15,16)/b12-6+.
What are the key properties of 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine?
5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine has a molecular weight of 236.75 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-chloro-3-methylbut-1-enyl]-4-ethenyl-3-methylpyridin-2-amine is sourced from PubChem (CID 171555655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).