2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol

C11H19NO4 — CID 70366806

IUPAC2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCOC1=CC(NCCO)(OC)CC(OC)=C1
InChIInChI=1S/C11H19NO4/c1-14-9-6-10(15-2)8-11(7-9,16-3)12-4-5-13/h6-7,12-13H,4-5,8H2,1-3H3
InChIKeyXXBMWCWKAOKYCX-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.38
Rot. Bonds6

About 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol

2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol (PubChem CID 70366806) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
PubChem CID70366806
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCOC1=CC(NCCO)(OC)CC(OC)=C1
InChIInChI=1S/C11H19NO4/c1-14-9-6-10(15-2)8-11(7-9,16-3)12-4-5-13/h6-7,12-13H,4-5,8H2,1-3H3
InChIKeyXXBMWCWKAOKYCX-UHFFFAOYSA-N
XLogP0.38
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The IUPAC name of 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol (CID 70366806) is 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol.
What is the SMILES notation for 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The canonical SMILES for 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol is COC1=CC(NCCO)(OC)CC(OC)=C1.
What is the InChIKey of 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The InChIKey is XXBMWCWKAOKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-14-9-6-10(15-2)8-11(7-9,16-3)12-4-5-13/h6-7,12-13H,4-5,8H2,1-3H3.
What are the key properties of 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol has a molecular weight of 229.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,5-trimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol is sourced from PubChem (CID 70366806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).