3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one

C13H17NO2 — CID 71447249

IUPAC3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one
SMILESCc1ccc(C(=O)C=C(N)CCCO)cc1
InChIInChI=1S/C13H17NO2/c1-10-4-6-11(7-5-10)13(16)9-12(14)3-2-8-15/h4-7,9,15H,2-3,8,14H2,1H3
InChIKeyZVGXPGDWIXQUNO-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.79
Rot. Bonds5

About 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one

3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one (PubChem CID 71447249) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one.

Molecular Properties

Compound Name3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one
PubChem CID71447249
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one
SMILESCc1ccc(C(=O)C=C(N)CCCO)cc1
InChIInChI=1S/C13H17NO2/c1-10-4-6-11(7-5-10)13(16)9-12(14)3-2-8-15/h4-7,9,15H,2-3,8,14H2,1H3
InChIKeyZVGXPGDWIXQUNO-UHFFFAOYSA-N
XLogP1.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one?
The IUPAC name of 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one (CID 71447249) is 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one.
What is the SMILES notation for 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one?
The canonical SMILES for 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one is Cc1ccc(C(=O)C=C(N)CCCO)cc1.
What is the InChIKey of 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one?
The InChIKey is ZVGXPGDWIXQUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-4-6-11(7-5-10)13(16)9-12(14)3-2-8-15/h4-7,9,15H,2-3,8,14H2,1H3.
What are the key properties of 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one?
3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one has a molecular weight of 219.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-hydroxy-1-(4-methylphenyl)hex-2-en-1-one is sourced from PubChem (CID 71447249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).