(3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol

C14H19NO — CID 144935413

IUPAC(3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol
SMILESC=C(/C(O)=C(/C)N)C1C=CC(C)=CC=C1C
InChIInChI=1S/C14H19NO/c1-9-5-7-10(2)13(8-6-9)11(3)14(16)12(4)15/h5-8,13,16H,3,15H2,1-2,4H3/b14-12+
InChIKeyXIFOEFVHXUCFLL-WYMLVPIESA-N
MW217.31 g/mol
LogP3.37
Rot. Bonds2

About (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol

(3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol (PubChem CID 144935413) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol.

Molecular Properties

Compound Name(3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol
PubChem CID144935413
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol
SMILESC=C(/C(O)=C(/C)N)C1C=CC(C)=CC=C1C
InChIInChI=1S/C14H19NO/c1-9-5-7-10(2)13(8-6-9)11(3)14(16)12(4)15/h5-8,13,16H,3,15H2,1-2,4H3/b14-12+
InChIKeyXIFOEFVHXUCFLL-WYMLVPIESA-N
XLogP3.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.37
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 (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol?
The IUPAC name of (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol (CID 144935413) is (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol.
What is the SMILES notation for (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol?
The canonical SMILES for (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol is C=C(/C(O)=C(/C)N)C1C=CC(C)=CC=C1C.
What is the InChIKey of (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol?
The InChIKey is XIFOEFVHXUCFLL-WYMLVPIESA-N. The full InChI is InChI=1S/C14H19NO/c1-9-5-7-10(2)13(8-6-9)11(3)14(16)12(4)15/h5-8,13,16H,3,15H2,1-2,4H3/b14-12+.
What are the key properties of (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol?
(3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol has a molecular weight of 217.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-amino-2-(2,5-dimethylcyclohepta-2,4,6-trien-1-yl)penta-1,3-dien-3-ol is sourced from PubChem (CID 144935413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).