1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one

C13H17NO2 — CID 123252866

IUPAC1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one
SMILESC=CCc1c(O)ccc(N)c1C(=O)C(C)C
InChIInChI=1S/C13H17NO2/c1-4-5-9-11(15)7-6-10(14)12(9)13(16)8(2)3/h4,6-8,15H,1,5,14H2,2-3H3
InChIKeyQMTUQBOHIMODFQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.54
Rot. Bonds4

About 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one

1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one (PubChem CID 123252866) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one
PubChem CID123252866
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one
SMILESC=CCc1c(O)ccc(N)c1C(=O)C(C)C
InChIInChI=1S/C13H17NO2/c1-4-5-9-11(15)7-6-10(14)12(9)13(16)8(2)3/h4,6-8,15H,1,5,14H2,2-3H3
InChIKeyQMTUQBOHIMODFQ-UHFFFAOYSA-N
XLogP2.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one (CID 123252866) is 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one is C=CCc1c(O)ccc(N)c1C(=O)C(C)C.
What is the InChIKey of 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one?
The InChIKey is QMTUQBOHIMODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-9-11(15)7-6-10(14)12(9)13(16)8(2)3/h4,6-8,15H,1,5,14H2,2-3H3.
What are the key properties of 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one?
1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 123252866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).