(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one

C13H15NO2 — CID 155327690

IUPAC(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one
SMILESC=C/C(C)=C(/N)C(=O)c1c(C)cccc1O
InChIInChI=1S/C13H15NO2/c1-4-8(2)12(14)13(16)11-9(3)6-5-7-10(11)15/h4-7,15H,1,14H2,2-3H3/b12-8+
InChIKeyFLCUEJBGLBBTRW-XYOKQWHBSA-N
MW217.27 g/mol
LogP2.30
Rot. Bonds3

About (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one

(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one (PubChem CID 155327690) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one
PubChem CID155327690
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one
SMILESC=C/C(C)=C(/N)C(=O)c1c(C)cccc1O
InChIInChI=1S/C13H15NO2/c1-4-8(2)12(14)13(16)11-9(3)6-5-7-10(11)15/h4-7,15H,1,14H2,2-3H3/b12-8+
InChIKeyFLCUEJBGLBBTRW-XYOKQWHBSA-N
XLogP2.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)ethenamine
CID 70299963
(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074
2-ethanehydrazonoyl-3-methylphenol
CID 137274305
3-methyl-2-(4-methylpenta-1,3-dien-3-yl)aniline
CID 155055038
(2,6-dimethylphenyl) 2-methylprop-2-enoate;prop-2-enamide
CID 162138067
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-methyl-6-trimethylsilylbenzamide
CID 21469709
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
3-methylbenzene-1,2-diol
CID 135381405
2-(2-hydroxy-6-methylphenyl)-3-methylphenol
CID 10198261
2,6-dimethylbenzoyl fluoride
CID 23235034

Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one (CID 155327690) is (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one is C=C/C(C)=C(/N)C(=O)c1c(C)cccc1O.
What is the InChIKey of (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one?
The InChIKey is FLCUEJBGLBBTRW-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-8(2)12(14)13(16)11-9(3)6-5-7-10(11)15/h4-7,15H,1,14H2,2-3H3/b12-8+.
What are the key properties of (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one?
(2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one has a molecular weight of 217.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-amino-1-(2-hydroxy-6-methylphenyl)-3-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 155327690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).