(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol

C11H15NO — CID 143357507

IUPAC(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
SMILESC=C(N)/C=C(/O)C1C=CC=CC1C
InChIInChI=1S/C11H15NO/c1-8-5-3-4-6-10(8)11(13)7-9(2)12/h3-8,10,13H,2,12H2,1H3/b11-7+
InChIKeyRAHXQZMCGYJTLD-YRNVUSSQSA-N
MW177.25 g/mol
LogP2.28
Rot. Bonds2

About (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol

(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol (PubChem CID 143357507) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
PubChem CID143357507
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
SMILESC=C(N)/C=C(/O)C1C=CC=CC1C
InChIInChI=1S/C11H15NO/c1-8-5-3-4-6-10(8)11(13)7-9(2)12/h3-8,10,13H,2,12H2,1H3/b11-7+
InChIKeyRAHXQZMCGYJTLD-YRNVUSSQSA-N
XLogP2.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
The IUPAC name of (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol (CID 143357507) is (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol.
What is the SMILES notation for (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
The canonical SMILES for (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol is C=C(N)/C=C(/O)C1C=CC=CC1C.
What is the InChIKey of (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
The InChIKey is RAHXQZMCGYJTLD-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-5-3-4-6-10(8)11(13)7-9(2)12/h3-8,10,13H,2,12H2,1H3/b11-7+.
What are the key properties of (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol?
(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol has a molecular weight of 177.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol is sourced from PubChem (CID 143357507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).