2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol

C11H19NO2 — CID 88993602

IUPAC2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol
SMILESOCCOCCNC[C@@H]1C=CC=CC1
InChIInChI=1S/C11H19NO2/c13-7-9-14-8-6-12-10-11-4-2-1-3-5-11/h1-4,11-13H,5-10H2/t11-/m1/s1
InChIKeyMMCYBRFVBZNKNO-LLVKDONJSA-N
MW197.28 g/mol
LogP0.72
Rot. Bonds7

About 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol

2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol (PubChem CID 88993602) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol
PubChem CID88993602
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol
SMILESOCCOCCNC[C@@H]1C=CC=CC1
InChIInChI=1S/C11H19NO2/c13-7-9-14-8-6-12-10-11-4-2-1-3-5-11/h1-4,11-13H,5-10H2/t11-/m1/s1
InChIKeyMMCYBRFVBZNKNO-LLVKDONJSA-N
XLogP0.72
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol (CID 88993602) is 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol is OCCOCCNC[C@@H]1C=CC=CC1.
What is the InChIKey of 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol?
The InChIKey is MMCYBRFVBZNKNO-LLVKDONJSA-N. The full InChI is InChI=1S/C11H19NO2/c13-7-9-14-8-6-12-10-11-4-2-1-3-5-11/h1-4,11-13H,5-10H2/t11-/m1/s1.
What are the key properties of 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol?
2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol has a molecular weight of 197.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S)-cyclohexa-2,4-dien-1-yl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 88993602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).