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

C10H17NO3 — CID 67594402

IUPAC2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCOC1=CC(NCCO)(OC)CC=C1
InChIInChI=1S/C10H17NO3/c1-13-9-4-3-5-10(8-9,14-2)11-6-7-12/h3-4,8,11-12H,5-7H2,1-2H3
InChIKeyPLLVWPOACBOZSD-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.40
Rot. Bonds5

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

2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol (PubChem CID 67594402) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
PubChem CID67594402
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCOC1=CC(NCCO)(OC)CC=C1
InChIInChI=1S/C10H17NO3/c1-13-9-4-3-5-10(8-9,14-2)11-6-7-12/h3-4,8,11-12H,5-7H2,1-2H3
InChIKeyPLLVWPOACBOZSD-UHFFFAOYSA-N
XLogP0.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The IUPAC name of 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol (CID 67594402) is 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol.
What is the SMILES notation for 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The canonical SMILES for 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol is COC1=CC(NCCO)(OC)CC=C1.
What is the InChIKey of 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
The InChIKey is PLLVWPOACBOZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-13-9-4-3-5-10(8-9,14-2)11-6-7-12/h3-4,8,11-12H,5-7H2,1-2H3.
What are the key properties of 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol?
2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol has a molecular weight of 199.25 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethoxycyclohexa-2,4-dien-1-yl)amino]ethanol is sourced from PubChem (CID 67594402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).