2-ethynyloxan-4-amine;hydrochloride

C7H12ClNO — CID 155821786

IUPAC2-ethynyloxan-4-amine;hydrochloride
SMILESC#CC1CC(N)CCO1.Cl
InChIInChI=1S/C7H11NO.ClH/c1-2-7-5-6(8)3-4-9-7;/h1,6-7H,3-5,8H2;1H
InChIKeyRVHRLJSQURIMHM-UHFFFAOYSA-N
MW161.63 g/mol
LogP0.55
Rot. Bonds

About 2-ethynyloxan-4-amine;hydrochloride

2-ethynyloxan-4-amine;hydrochloride (PubChem CID 155821786) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-ethynyloxan-4-amine;hydrochloride.

Molecular Properties

Compound Name2-ethynyloxan-4-amine;hydrochloride
PubChem CID155821786
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-ethynyloxan-4-amine;hydrochloride
SMILESC#CC1CC(N)CCO1.Cl
InChIInChI=1S/C7H11NO.ClH/c1-2-7-5-6(8)3-4-9-7;/h1,6-7H,3-5,8H2;1H
InChIKeyRVHRLJSQURIMHM-UHFFFAOYSA-N
XLogP0.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyloxan-4-amine;hydrochloride?
The IUPAC name of 2-ethynyloxan-4-amine;hydrochloride (CID 155821786) is 2-ethynyloxan-4-amine;hydrochloride.
What is the SMILES notation for 2-ethynyloxan-4-amine;hydrochloride?
The canonical SMILES for 2-ethynyloxan-4-amine;hydrochloride is C#CC1CC(N)CCO1.Cl.
What is the InChIKey of 2-ethynyloxan-4-amine;hydrochloride?
The InChIKey is RVHRLJSQURIMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.ClH/c1-2-7-5-6(8)3-4-9-7;/h1,6-7H,3-5,8H2;1H.
What are the key properties of 2-ethynyloxan-4-amine;hydrochloride?
2-ethynyloxan-4-amine;hydrochloride has a molecular weight of 161.63 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyloxan-4-amine;hydrochloride is sourced from PubChem (CID 155821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).