4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol

C10H18ClNO2 — CID 81429558

IUPAC4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol
SMILESOC1(CNC/C=C/CCl)CCOCC1
InChIInChI=1S/C10H18ClNO2/c11-5-1-2-6-12-9-10(13)3-7-14-8-4-10/h1-2,12-13H,3-9H2/b2-1+
InChIKeyNTCZCIDUEWJNMR-OWOJBTEDSA-N
MW219.71 g/mol
LogP0.91
Rot. Bonds5

About 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol

4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol (PubChem CID 81429558) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol
PubChem CID81429558
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol
SMILESOC1(CNC/C=C/CCl)CCOCC1
InChIInChI=1S/C10H18ClNO2/c11-5-1-2-6-12-9-10(13)3-7-14-8-4-10/h1-2,12-13H,3-9H2/b2-1+
InChIKeyNTCZCIDUEWJNMR-OWOJBTEDSA-N
XLogP0.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol (CID 81429558) is 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol is OC1(CNC/C=C/CCl)CCOCC1.
What is the InChIKey of 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol?
The InChIKey is NTCZCIDUEWJNMR-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H18ClNO2/c11-5-1-2-6-12-9-10(13)3-7-14-8-4-10/h1-2,12-13H,3-9H2/b2-1+.
What are the key properties of 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol?
4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol has a molecular weight of 219.71 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 81429558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).