2-hydroxybutan-2-ylazanium chloride

C4H12ClNO — CID 22149798

IUPAC2-hydroxybutan-2-ylazanium chloride
SMILESCCC(C)([NH3+])O.[Cl-]
InChIInChI=1S/C4H11NO.ClH/c1-3-4(2,5)6;/h6H,3,5H2,1-2H3;1H
InChIKeyIGXPPASNWXDASD-UHFFFAOYSA-N
MW125.60 g/mol
LogP-3.65
Rot. Bonds1

About 2-hydroxybutan-2-ylazanium chloride

2-hydroxybutan-2-ylazanium chloride (PubChem CID 22149798) has the molecular formula C4H12ClNO and a molecular weight of 125.60 g/mol. Its IUPAC name is 2-hydroxybutan-2-ylazanium chloride.

Molecular Properties

Compound Name2-hydroxybutan-2-ylazanium chloride
PubChem CID22149798
Molecular FormulaC4H12ClNO
Molecular Weight125.60 g/mol
Exact Mass125.06
IUPAC Name2-hydroxybutan-2-ylazanium chloride
SMILESCCC(C)([NH3+])O.[Cl-]
InChIInChI=1S/C4H11NO.ClH/c1-3-4(2,5)6;/h6H,3,5H2,1-2H3;1H
InChIKeyIGXPPASNWXDASD-UHFFFAOYSA-N
XLogP-3.65
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.60
LogP ≤ 5-3.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutan-2-ylazanium chloride?
The IUPAC name of 2-hydroxybutan-2-ylazanium chloride (CID 22149798) is 2-hydroxybutan-2-ylazanium chloride.
What is the SMILES notation for 2-hydroxybutan-2-ylazanium chloride?
The canonical SMILES for 2-hydroxybutan-2-ylazanium chloride is CCC(C)([NH3+])O.[Cl-].
What is the InChIKey of 2-hydroxybutan-2-ylazanium chloride?
The InChIKey is IGXPPASNWXDASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.ClH/c1-3-4(2,5)6;/h6H,3,5H2,1-2H3;1H.
What are the key properties of 2-hydroxybutan-2-ylazanium chloride?
2-hydroxybutan-2-ylazanium chloride has a molecular weight of 125.60 g/mol, XLogP of -3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutan-2-ylazanium chloride is sourced from PubChem (CID 22149798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).