1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol

C8H14N2O2 — CID 67208919

IUPAC1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol
SMILESCC(O)OC1(N)C=CC=CC1N
InChIInChI=1S/C8H14N2O2/c1-6(11)12-8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3
InChIKeyRCXFYSISWNQKBR-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.55
Rot. Bonds2

About 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol

1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol (PubChem CID 67208919) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol.

Molecular Properties

Compound Name1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol
PubChem CID67208919
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol
SMILESCC(O)OC1(N)C=CC=CC1N
InChIInChI=1S/C8H14N2O2/c1-6(11)12-8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3
InChIKeyRCXFYSISWNQKBR-UHFFFAOYSA-N
XLogP-0.55
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
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 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol?
The IUPAC name of 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol (CID 67208919) is 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol.
What is the SMILES notation for 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol?
The canonical SMILES for 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol is CC(O)OC1(N)C=CC=CC1N.
What is the InChIKey of 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol?
The InChIKey is RCXFYSISWNQKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(11)12-8(10)5-3-2-4-7(8)9/h2-7,11H,9-10H2,1H3.
What are the key properties of 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol?
1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol has a molecular weight of 170.21 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-diaminocyclohexa-2,4-dien-1-yl)oxyethanol is sourced from PubChem (CID 67208919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).