N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide

C6H13N3 — CID 90453473

IUPACN'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide
SMILESC/C(=C\N)C(C)/N=C/N
InChIInChI=1S/C6H13N3/c1-5(3-7)6(2)9-4-8/h3-4,6H,7H2,1-2H3,(H2,8,9)/b5-3+
InChIKeyRDIPJRWJHLSURA-HWKANZROSA-N
MW127.19 g/mol
LogP0.22
Rot. Bonds2

About N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide

N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide (PubChem CID 90453473) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide
PubChem CID90453473
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC NameN'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide
SMILESC/C(=C\N)C(C)/N=C/N
InChIInChI=1S/C6H13N3/c1-5(3-7)6(2)9-4-8/h3-4,6H,7H2,1-2H3,(H2,8,9)/b5-3+
InChIKeyRDIPJRWJHLSURA-HWKANZROSA-N
XLogP0.22
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-4-amino-3-methylbut-3-en-2-yl]methanimidamide?
The IUPAC name of N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide (CID 90453473) is N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide.
What is the SMILES notation for N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide?
The canonical SMILES for N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide is C/C(=C\N)C(C)/N=C/N.
What is the InChIKey of N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide?
The InChIKey is RDIPJRWJHLSURA-HWKANZROSA-N. The full InChI is InChI=1S/C6H13N3/c1-5(3-7)6(2)9-4-8/h3-4,6H,7H2,1-2H3,(H2,8,9)/b5-3+.
What are the key properties of N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide?
N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide has a molecular weight of 127.19 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-amino-3-methylbut-3-en-2-yl]methanimidamide is sourced from PubChem (CID 90453473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).