2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol

C11H21N3O — CID 158882738

IUPAC2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol
SMILESCCN(CCO)C1=CC(C)C(N)(N)C=C1
InChIInChI=1S/C11H21N3O/c1-3-14(6-7-15)10-4-5-11(12,13)9(2)8-10/h4-5,8-9,15H,3,6-7,12-13H2,1-2H3
InChIKeyJDFQNWRUWHFKOC-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.00
Rot. Bonds4

About 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol

2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol (PubChem CID 158882738) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol.

Molecular Properties

Compound Name2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol
PubChem CID158882738
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol
SMILESCCN(CCO)C1=CC(C)C(N)(N)C=C1
InChIInChI=1S/C11H21N3O/c1-3-14(6-7-15)10-4-5-11(12,13)9(2)8-10/h4-5,8-9,15H,3,6-7,12-13H2,1-2H3
InChIKeyJDFQNWRUWHFKOC-UHFFFAOYSA-N
XLogP0.00
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.00
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 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol?
The IUPAC name of 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol (CID 158882738) is 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol.
What is the SMILES notation for 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol?
The canonical SMILES for 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol is CCN(CCO)C1=CC(C)C(N)(N)C=C1.
What is the InChIKey of 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol?
The InChIKey is JDFQNWRUWHFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-3-14(6-7-15)10-4-5-11(12,13)9(2)8-10/h4-5,8-9,15H,3,6-7,12-13H2,1-2H3.
What are the key properties of 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol?
2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol has a molecular weight of 211.31 g/mol, XLogP of 0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethanol is sourced from PubChem (CID 158882738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).