3-propan-2-yloxypropylazanium

C6H16NO+ — CID 6992791

IUPAC3-propan-2-yloxypropylazanium
SMILESCC(C)OCCC[NH3+]
InChIInChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3/p+1
InChIKeyVHYUNSUGCNKWSO-UHFFFAOYSA-O
MW118.20 g/mol
LogP0.04
Rot. Bonds4

About 3-propan-2-yloxypropylazanium

3-propan-2-yloxypropylazanium (PubChem CID 6992791) has the molecular formula C6H16NO+ and a molecular weight of 118.20 g/mol. Its IUPAC name is 3-propan-2-yloxypropylazanium.

Molecular Properties

Compound Name3-propan-2-yloxypropylazanium
PubChem CID6992791
Molecular FormulaC6H16NO+
Molecular Weight118.20 g/mol
Exact Mass118.12
IUPAC Name3-propan-2-yloxypropylazanium
SMILESCC(C)OCCC[NH3+]
InChIInChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3/p+1
InChIKeyVHYUNSUGCNKWSO-UHFFFAOYSA-O
XLogP0.04
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxypropylazanium?
The IUPAC name of 3-propan-2-yloxypropylazanium (CID 6992791) is 3-propan-2-yloxypropylazanium.
What is the SMILES notation for 3-propan-2-yloxypropylazanium?
The canonical SMILES for 3-propan-2-yloxypropylazanium is CC(C)OCCC[NH3+].
What is the InChIKey of 3-propan-2-yloxypropylazanium?
The InChIKey is VHYUNSUGCNKWSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3/p+1.
What are the key properties of 3-propan-2-yloxypropylazanium?
3-propan-2-yloxypropylazanium has a molecular weight of 118.20 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxypropylazanium is sourced from PubChem (CID 6992791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).