2-methylpropoxyazanium chloride

C4H12ClNO — CID 18966379

IUPAC2-methylpropoxyazanium chloride
SMILESCC(C)CO[NH3+].[Cl-]
InChIInChI=1S/C4H12NO.ClH/c1-4(2)3-6-5;/h4H,3H2,1-2,5H3;1H/q+1;/p-1
InChIKeyKFPQRFDHOIRRKI-UHFFFAOYSA-M
MW125.60 g/mol
LogP-3.18
Rot. Bonds2

About 2-methylpropoxyazanium chloride

2-methylpropoxyazanium chloride (PubChem CID 18966379) has the molecular formula C4H12ClNO and a molecular weight of 125.60 g/mol. Its IUPAC name is 2-methylpropoxyazanium chloride.

Molecular Properties

Compound Name2-methylpropoxyazanium chloride
PubChem CID18966379
Molecular FormulaC4H12ClNO
Molecular Weight125.60 g/mol
Exact Mass125.06
IUPAC Name2-methylpropoxyazanium chloride
SMILESCC(C)CO[NH3+].[Cl-]
InChIInChI=1S/C4H12NO.ClH/c1-4(2)3-6-5;/h4H,3H2,1-2,5H3;1H/q+1;/p-1
InChIKeyKFPQRFDHOIRRKI-UHFFFAOYSA-M
XLogP-3.18
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.60
LogP ≤ 5-3.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxyazanium chloride?
The IUPAC name of 2-methylpropoxyazanium chloride (CID 18966379) is 2-methylpropoxyazanium chloride.
What is the SMILES notation for 2-methylpropoxyazanium chloride?
The canonical SMILES for 2-methylpropoxyazanium chloride is CC(C)CO[NH3+].[Cl-].
What is the InChIKey of 2-methylpropoxyazanium chloride?
The InChIKey is KFPQRFDHOIRRKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12NO.ClH/c1-4(2)3-6-5;/h4H,3H2,1-2,5H3;1H/q+1;/p-1.
What are the key properties of 2-methylpropoxyazanium chloride?
2-methylpropoxyazanium chloride has a molecular weight of 125.60 g/mol, XLogP of -3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxyazanium chloride is sourced from PubChem (CID 18966379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).