(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide

C14H25ClN2 — CID 144991470

IUPAC(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
SMILESC/N=C/NC=C(C)C.CC(C)=C/C(C)=C(\C)Cl
InChIInChI=1S/C8H13Cl.C6H12N2/c1-6(2)5-7(3)8(4)9;1-6(2)4-8-5-7-3/h5H,1-4H3;4-5H,1-3H3,(H,7,8)/b8-7+;
InChIKeyHBBTXWRQWLYYBT-USRGLUTNSA-N
MW256.82 g/mol
LogP4.64
Rot. Bonds3

About (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide

(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide (PubChem CID 144991470) has the molecular formula C14H25ClN2 and a molecular weight of 256.82 g/mol. Its IUPAC name is (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide.

Molecular Properties

Compound Name(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
PubChem CID144991470
Molecular FormulaC14H25ClN2
Molecular Weight256.82 g/mol
Exact Mass256.17
IUPAC Name(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
SMILESC/N=C/NC=C(C)C.CC(C)=C/C(C)=C(\C)Cl
InChIInChI=1S/C8H13Cl.C6H12N2/c1-6(2)5-7(3)8(4)9;1-6(2)4-8-5-7-3/h5H,1-4H3;4-5H,1-3H3,(H,7,8)/b8-7+;
InChIKeyHBBTXWRQWLYYBT-USRGLUTNSA-N
XLogP4.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide
CID 123255426
1H-imidazol-1-ium;palladium;1,3,5-trimethylbenzene-6-ide;chloride
CID 174996722
N-[(3Z,5E)-5-chloro-2,2-dimethylhepta-3,5-dienyl]-N'-methylmethanimidamide
CID 143160526

Frequently Asked Questions

What is the IUPAC name of (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide?
The IUPAC name of (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide (CID 144991470) is (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide.
What is the SMILES notation for (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide?
The canonical SMILES for (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide is C/N=C/NC=C(C)C.CC(C)=C/C(C)=C(\C)Cl.
What is the InChIKey of (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide?
The InChIKey is HBBTXWRQWLYYBT-USRGLUTNSA-N. The full InChI is InChI=1S/C8H13Cl.C6H12N2/c1-6(2)5-7(3)8(4)9;1-6(2)4-8-5-7-3/h5H,1-4H3;4-5H,1-3H3,(H,7,8)/b8-7+;.
What are the key properties of (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide?
(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide has a molecular weight of 256.82 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide is sourced from PubChem (CID 144991470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).