1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol

C8H13NO — CID 89073957

IUPAC1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol
SMILESCC(O)C1C=CC=C(N)C1
InChIInChI=1S/C8H13NO/c1-6(10)7-3-2-4-8(9)5-7/h2-4,6-7,10H,5,9H2,1H3
InChIKeyNPGGPYVCQJXPAI-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.79
Rot. Bonds1

About 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol

1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol (PubChem CID 89073957) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol.

Molecular Properties

Compound Name1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol
PubChem CID89073957
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol
SMILESCC(O)C1C=CC=C(N)C1
InChIInChI=1S/C8H13NO/c1-6(10)7-3-2-4-8(9)5-7/h2-4,6-7,10H,5,9H2,1H3
InChIKeyNPGGPYVCQJXPAI-UHFFFAOYSA-N
XLogP0.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol?
The IUPAC name of 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol (CID 89073957) is 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol.
What is the SMILES notation for 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol?
The canonical SMILES for 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol is CC(O)C1C=CC=C(N)C1.
What is the InChIKey of 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol?
The InChIKey is NPGGPYVCQJXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(10)7-3-2-4-8(9)5-7/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol?
1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol has a molecular weight of 139.20 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminocyclohexa-2,4-dien-1-yl)ethanol is sourced from PubChem (CID 89073957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).