4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol

C8H15N3O — CID 175567873

IUPAC4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol
SMILESCCC1C(O)=CC=C(N)C1(N)N
InChIInChI=1S/C8H15N3O/c1-2-5-6(12)3-4-7(9)8(5,10)11/h3-5,12H,2,9-11H2,1H3
InChIKeyDAPHYJLEVSXVTO-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.08
Rot. Bonds1

About 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol

4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol (PubChem CID 175567873) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol
PubChem CID175567873
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol
SMILESCCC1C(O)=CC=C(N)C1(N)N
InChIInChI=1S/C8H15N3O/c1-2-5-6(12)3-4-7(9)8(5,10)11/h3-5,12H,2,9-11H2,1H3
InChIKeyDAPHYJLEVSXVTO-UHFFFAOYSA-N
XLogP-0.08
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
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 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol (CID 175567873) is 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol is CCC1C(O)=CC=C(N)C1(N)N.
What is the InChIKey of 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol?
The InChIKey is DAPHYJLEVSXVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-2-5-6(12)3-4-7(9)8(5,10)11/h3-5,12H,2,9-11H2,1H3.
What are the key properties of 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol?
4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol has a molecular weight of 169.23 g/mol, XLogP of -0.08, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-triamino-6-ethylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 175567873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).