3-methylbutanimidamide

C5H12N2 — CID 5067946

IUPAC3-methylbutanimidamide
SMILES[H]/N=C(\N)CC(C)C
InChIInChI=1S/C5H12N2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyNWMAYMXDONWXTE-UHFFFAOYSA-N
MW100.16 g/mol
LogP0.97
Rot. Bonds2

About 3-methylbutanimidamide

3-methylbutanimidamide (PubChem CID 5067946) has the molecular formula C5H12N2 and a molecular weight of 100.16 g/mol. Its IUPAC name is 3-methylbutanimidamide.

Molecular Properties

Compound Name3-methylbutanimidamide
PubChem CID5067946
Molecular FormulaC5H12N2
Molecular Weight100.16 g/mol
Exact Mass100.10
IUPAC Name3-methylbutanimidamide
SMILES[H]/N=C(\N)CC(C)C
InChIInChI=1S/C5H12N2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H3,6,7)
InChIKeyNWMAYMXDONWXTE-UHFFFAOYSA-N
XLogP0.97
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 3-methylbutanimidamide?
The IUPAC name of 3-methylbutanimidamide (CID 5067946) is 3-methylbutanimidamide.
What is the SMILES notation for 3-methylbutanimidamide?
The canonical SMILES for 3-methylbutanimidamide is [H]/N=C(\N)CC(C)C.
What is the InChIKey of 3-methylbutanimidamide?
The InChIKey is NWMAYMXDONWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H3,6,7).
What are the key properties of 3-methylbutanimidamide?
3-methylbutanimidamide has a molecular weight of 100.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanimidamide is sourced from PubChem (CID 5067946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).