(Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium

C15H20ClN2O3+ — CID 145481559

IUPAC(Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium
SMILESCCC(=O)O/[NH+]=C(\N)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C15H19ClN2O3/c1-2-13(19)21-18-14(17)15(7-9-20-10-8-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H2,17,18)/p+1
InChIKeyAOKKZAXCMWHMIK-UHFFFAOYSA-O
MW311.79 g/mol
LogP0.69
Rot. Bonds4

About (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium

(Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium (PubChem CID 145481559) has the molecular formula C15H20ClN2O3+ and a molecular weight of 311.79 g/mol. Its IUPAC name is (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium.

Molecular Properties

Compound Name(Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium
PubChem CID145481559
Molecular FormulaC15H20ClN2O3+
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name(Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium
SMILESCCC(=O)O/[NH+]=C(\N)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C15H19ClN2O3/c1-2-13(19)21-18-14(17)15(7-9-20-10-8-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H2,17,18)/p+1
InChIKeyAOKKZAXCMWHMIK-UHFFFAOYSA-O
XLogP0.69
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium?
The IUPAC name of (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium (CID 145481559) is (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium.
What is the SMILES notation for (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium?
The canonical SMILES for (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium is CCC(=O)O/[NH+]=C(\N)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium?
The InChIKey is AOKKZAXCMWHMIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-13(19)21-18-14(17)15(7-9-20-10-8-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H2,17,18)/p+1.
What are the key properties of (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium?
(Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium has a molecular weight of 311.79 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-(4-chlorophenyl)oxan-4-yl]methylidene]-propanoyloxyazanium is sourced from PubChem (CID 145481559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).