N-[(E)-4-chlorobut-2-enyl]oxan-4-amine

C9H16ClNO — CID 81430412

IUPACN-[(E)-4-chlorobut-2-enyl]oxan-4-amine
SMILESClC/C=C/CNC1CCOCC1
InChIInChI=1S/C9H16ClNO/c10-5-1-2-6-11-9-3-7-12-8-4-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyUIHBYLSSWWWJQY-OWOJBTEDSA-N
MW189.69 g/mol
LogP1.55
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]oxan-4-amine

N-[(E)-4-chlorobut-2-enyl]oxan-4-amine (PubChem CID 81430412) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]oxan-4-amine
PubChem CID81430412
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]oxan-4-amine
SMILESClC/C=C/CNC1CCOCC1
InChIInChI=1S/C9H16ClNO/c10-5-1-2-6-11-9-3-7-12-8-4-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyUIHBYLSSWWWJQY-OWOJBTEDSA-N
XLogP1.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]oxan-4-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]oxan-4-amine (CID 81430412) is N-[(E)-4-chlorobut-2-enyl]oxan-4-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]oxan-4-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]oxan-4-amine is ClC/C=C/CNC1CCOCC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]oxan-4-amine?
The InChIKey is UIHBYLSSWWWJQY-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNO/c10-5-1-2-6-11-9-3-7-12-8-4-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]oxan-4-amine?
N-[(E)-4-chlorobut-2-enyl]oxan-4-amine has a molecular weight of 189.69 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]oxan-4-amine is sourced from PubChem (CID 81430412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).