2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile

C16H24N4 — CID 169182996

IUPAC2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile
SMILESCC(C)C1=C(C#N)C(C)CC(/C(C#N)=C(\N)C(C)C)N1
InChIInChI=1S/C16H24N4/c1-9(2)15(19)13(8-18)14-6-11(5)12(7-17)16(20-14)10(3)4/h9-11,14,20H,6,19H2,1-5H3/b15-13-
InChIKeyKBXNYSRQWBLIKI-SQFISAMPSA-N
MW272.40 g/mol
LogP2.81
Rot. Bonds3

About 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile

2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile (PubChem CID 169182996) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile
PubChem CID169182996
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile
SMILESCC(C)C1=C(C#N)C(C)CC(/C(C#N)=C(\N)C(C)C)N1
InChIInChI=1S/C16H24N4/c1-9(2)15(19)13(8-18)14-6-11(5)12(7-17)16(20-14)10(3)4/h9-11,14,20H,6,19H2,1-5H3/b15-13-
InChIKeyKBXNYSRQWBLIKI-SQFISAMPSA-N
XLogP2.81
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
The IUPAC name of 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile (CID 169182996) is 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile.
What is the SMILES notation for 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
The canonical SMILES for 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile is CC(C)C1=C(C#N)C(C)CC(/C(C#N)=C(\N)C(C)C)N1.
What is the InChIKey of 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
The InChIKey is KBXNYSRQWBLIKI-SQFISAMPSA-N. The full InChI is InChI=1S/C16H24N4/c1-9(2)15(19)13(8-18)14-6-11(5)12(7-17)16(20-14)10(3)4/h9-11,14,20H,6,19H2,1-5H3/b15-13-.
What are the key properties of 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile?
2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile has a molecular weight of 272.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-amino-1-cyano-3-methylbut-1-enyl]-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridine-5-carbonitrile is sourced from PubChem (CID 169182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).