2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol

C9H15NO2 — CID 88993612

IUPAC2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol
SMILESOCCONCC1=CC=CCC1
InChIInChI=1S/C9H15NO2/c11-6-7-12-10-8-9-4-2-1-3-5-9/h1-2,4,10-11H,3,5-8H2
InChIKeyIDZLOCKLZHQNPW-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.78
Rot. Bonds5

About 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol

2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol (PubChem CID 88993612) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol.

Molecular Properties

Compound Name2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol
PubChem CID88993612
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol
SMILESOCCONCC1=CC=CCC1
InChIInChI=1S/C9H15NO2/c11-6-7-12-10-8-9-4-2-1-3-5-9/h1-2,4,10-11H,3,5-8H2
InChIKeyIDZLOCKLZHQNPW-UHFFFAOYSA-N
XLogP0.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol?
The IUPAC name of 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol (CID 88993612) is 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol.
What is the SMILES notation for 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol?
The canonical SMILES for 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol is OCCONCC1=CC=CCC1.
What is the InChIKey of 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol?
The InChIKey is IDZLOCKLZHQNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c11-6-7-12-10-8-9-4-2-1-3-5-9/h1-2,4,10-11H,3,5-8H2.
What are the key properties of 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol?
2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol has a molecular weight of 169.22 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol is sourced from PubChem (CID 88993612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).