2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane

C15H25N3 — CID 142349842

IUPAC2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane
SMILESCC.CC1CN(C2=C(C#N)CCC=C2)CCC1N
InChIInChI=1S/C13H19N3.C2H6/c1-10-9-16(7-6-12(10)15)13-5-3-2-4-11(13)8-14;1-2/h3,5,10,12H,2,4,6-7,9,15H2,1H3;1-2H3
InChIKeyINSKFHCGXXXUBS-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.81
Rot. Bonds1

About 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane

2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane (PubChem CID 142349842) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane.

Molecular Properties

Compound Name2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane
PubChem CID142349842
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane
SMILESCC.CC1CN(C2=C(C#N)CCC=C2)CCC1N
InChIInChI=1S/C13H19N3.C2H6/c1-10-9-16(7-6-12(10)15)13-5-3-2-4-11(13)8-14;1-2/h3,5,10,12H,2,4,6-7,9,15H2,1H3;1-2H3
InChIKeyINSKFHCGXXXUBS-UHFFFAOYSA-N
XLogP2.81
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane?
The IUPAC name of 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane (CID 142349842) is 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane.
What is the SMILES notation for 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane?
The canonical SMILES for 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane is CC.CC1CN(C2=C(C#N)CCC=C2)CCC1N.
What is the InChIKey of 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane?
The InChIKey is INSKFHCGXXXUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3.C2H6/c1-10-9-16(7-6-12(10)15)13-5-3-2-4-11(13)8-14;1-2/h3,5,10,12H,2,4,6-7,9,15H2,1H3;1-2H3.
What are the key properties of 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane?
2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane has a molecular weight of 247.39 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylpiperidin-1-yl)cyclohexa-1,3-diene-1-carbonitrile;ethane is sourced from PubChem (CID 142349842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).