N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide

C7H13N3 — CID 163883450

IUPACN'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide
SMILESC=CCC(N=CN=C)NC
InChIInChI=1S/C7H13N3/c1-4-5-7(9-3)10-6-8-2/h4,6-7,9H,1-2,5H2,3H3
InChIKeyPVHIQUHTLKYHTL-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.84
Rot. Bonds5

About N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide

N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide (PubChem CID 163883450) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide
PubChem CID163883450
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC NameN'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide
SMILESC=CCC(N=CN=C)NC
InChIInChI=1S/C7H13N3/c1-4-5-7(9-3)10-6-8-2/h4,6-7,9H,1-2,5H2,3H3
InChIKeyPVHIQUHTLKYHTL-UHFFFAOYSA-N
XLogP0.84
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide (CID 163883450) is N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide is C=CCC(N=CN=C)NC.
What is the InChIKey of N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide?
The InChIKey is PVHIQUHTLKYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-4-5-7(9-3)10-6-8-2/h4,6-7,9H,1-2,5H2,3H3.
What are the key properties of N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide?
N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide has a molecular weight of 139.20 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(methylamino)but-3-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 163883450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).