2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol

C11H20N2O — CID 19861692

IUPAC2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol
SMILESCCC1(N)C=CC(N)C(CCO)=C1C
InChIInChI=1S/C11H20N2O/c1-3-11(13)6-4-10(12)9(5-7-14)8(11)2/h4,6,10,14H,3,5,7,12-13H2,1-2H3
InChIKeyZSXFBPJACPYBAM-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.69
Rot. Bonds3

About 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol

2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol (PubChem CID 19861692) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol.

Molecular Properties

Compound Name2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol
PubChem CID19861692
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol
SMILESCCC1(N)C=CC(N)C(CCO)=C1C
InChIInChI=1S/C11H20N2O/c1-3-11(13)6-4-10(12)9(5-7-14)8(11)2/h4,6,10,14H,3,5,7,12-13H2,1-2H3
InChIKeyZSXFBPJACPYBAM-UHFFFAOYSA-N
XLogP0.69
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol?
The IUPAC name of 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol (CID 19861692) is 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol.
What is the SMILES notation for 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol?
The canonical SMILES for 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol is CCC1(N)C=CC(N)C(CCO)=C1C.
What is the InChIKey of 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol?
The InChIKey is ZSXFBPJACPYBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-11(13)6-4-10(12)9(5-7-14)8(11)2/h4,6,10,14H,3,5,7,12-13H2,1-2H3.
What are the key properties of 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol?
2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol has a molecular weight of 196.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diamino-3-ethyl-2-methylcyclohexa-1,4-dien-1-yl)ethanol is sourced from PubChem (CID 19861692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).