N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide

C12H21N3 — CID 139302705

IUPACN'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide
SMILESCC(/N=C(/N)CC(C)C)=C(\C#N)C(C)C
InChIInChI=1S/C12H21N3/c1-8(2)6-12(14)15-10(5)11(7-13)9(3)4/h8-9H,6H2,1-5H3,(H2,14,15)/b11-10-
InChIKeyXXWODDWFMBATHZ-KHPPLWFESA-N
MW207.32 g/mol
LogP2.84
Rot. Bonds4

About N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide

N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide (PubChem CID 139302705) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide.

Molecular Properties

Compound NameN'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide
PubChem CID139302705
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide
SMILESCC(/N=C(/N)CC(C)C)=C(\C#N)C(C)C
InChIInChI=1S/C12H21N3/c1-8(2)6-12(14)15-10(5)11(7-13)9(3)4/h8-9H,6H2,1-5H3,(H2,14,15)/b11-10-
InChIKeyXXWODDWFMBATHZ-KHPPLWFESA-N
XLogP2.84
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide?
The IUPAC name of N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide (CID 139302705) is N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide.
What is the SMILES notation for N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide?
The canonical SMILES for N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide is CC(/N=C(/N)CC(C)C)=C(\C#N)C(C)C.
What is the InChIKey of N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide?
The InChIKey is XXWODDWFMBATHZ-KHPPLWFESA-N. The full InChI is InChI=1S/C12H21N3/c1-8(2)6-12(14)15-10(5)11(7-13)9(3)4/h8-9H,6H2,1-5H3,(H2,14,15)/b11-10-.
What are the key properties of N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide?
N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide has a molecular weight of 207.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-cyano-4-methylpent-2-en-2-yl]-3-methylbutanimidamide is sourced from PubChem (CID 139302705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).