2-(hydroxymethyl)butanimidamide

C5H12N2O — CID 54242476

IUPAC2-(hydroxymethyl)butanimidamide
SMILES[H]/N=C(\N)C(CC)CO
InChIInChI=1S/C5H12N2O/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)
InChIKeyGQHMJKAEYMZAGV-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.06
Rot. Bonds3

About 2-(hydroxymethyl)butanimidamide

2-(hydroxymethyl)butanimidamide (PubChem CID 54242476) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)butanimidamide.

Molecular Properties

Compound Name2-(hydroxymethyl)butanimidamide
PubChem CID54242476
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name2-(hydroxymethyl)butanimidamide
SMILES[H]/N=C(\N)C(CC)CO
InChIInChI=1S/C5H12N2O/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)
InChIKeyGQHMJKAEYMZAGV-UHFFFAOYSA-N
XLogP-0.06
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
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 2-(hydroxymethyl)butanimidamide?
The IUPAC name of 2-(hydroxymethyl)butanimidamide (CID 54242476) is 2-(hydroxymethyl)butanimidamide.
What is the SMILES notation for 2-(hydroxymethyl)butanimidamide?
The canonical SMILES for 2-(hydroxymethyl)butanimidamide is [H]/N=C(\N)C(CC)CO.
What is the InChIKey of 2-(hydroxymethyl)butanimidamide?
The InChIKey is GQHMJKAEYMZAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-2-4(3-8)5(6)7/h4,8H,2-3H2,1H3,(H3,6,7).
What are the key properties of 2-(hydroxymethyl)butanimidamide?
2-(hydroxymethyl)butanimidamide has a molecular weight of 116.16 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)butanimidamide is sourced from PubChem (CID 54242476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).