N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide

C8H14N2 — CID 89008269

IUPACN'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide
SMILESC=C(C)/C=C\N=C(\N)CC
InChIInChI=1S/C8H14N2/c1-4-8(9)10-6-5-7(2)3/h5-6H,2,4H2,1,3H3,(H2,9,10)/b6-5-
InChIKeyXTUZIGYAWCVSPS-WAYWQWQTSA-N
MW138.21 g/mol
LogP1.84
Rot. Bonds3

About N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide

N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide (PubChem CID 89008269) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide
PubChem CID89008269
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC NameN'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide
SMILESC=C(C)/C=C\N=C(\N)CC
InChIInChI=1S/C8H14N2/c1-4-8(9)10-6-5-7(2)3/h5-6H,2,4H2,1,3H3,(H2,9,10)/b6-5-
InChIKeyXTUZIGYAWCVSPS-WAYWQWQTSA-N
XLogP1.84
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide?
The IUPAC name of N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide (CID 89008269) is N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide.
What is the SMILES notation for N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide?
The canonical SMILES for N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide is C=C(C)/C=C\N=C(\N)CC.
What is the InChIKey of N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide?
The InChIKey is XTUZIGYAWCVSPS-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-8(9)10-6-5-7(2)3/h5-6H,2,4H2,1,3H3,(H2,9,10)/b6-5-.
What are the key properties of N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide?
N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide has a molecular weight of 138.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide is sourced from PubChem (CID 89008269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).