1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone

C13H17NO3 — CID 2775214

IUPAC1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone
SMILESCCCc1c(N)c(C(C)=O)cc(C(C)=O)c1O
InChIInChI=1S/C13H17NO3/c1-4-5-9-12(14)10(7(2)15)6-11(8(3)16)13(9)17/h6,17H,4-5,14H2,1-3H3
InChIKeyKAOVWCZQHGBCJL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.33
Rot. Bonds4

About 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone

1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone (PubChem CID 2775214) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone
PubChem CID2775214
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone
SMILESCCCc1c(N)c(C(C)=O)cc(C(C)=O)c1O
InChIInChI=1S/C13H17NO3/c1-4-5-9-12(14)10(7(2)15)6-11(8(3)16)13(9)17/h6,17H,4-5,14H2,1-3H3
InChIKeyKAOVWCZQHGBCJL-UHFFFAOYSA-N
XLogP2.33
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone?
The IUPAC name of 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone (CID 2775214) is 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone.
What is the SMILES notation for 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone?
The canonical SMILES for 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone is CCCc1c(N)c(C(C)=O)cc(C(C)=O)c1O.
What is the InChIKey of 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone?
The InChIKey is KAOVWCZQHGBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-5-9-12(14)10(7(2)15)6-11(8(3)16)13(9)17/h6,17H,4-5,14H2,1-3H3.
What are the key properties of 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone?
1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone has a molecular weight of 235.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-amino-4-hydroxy-3-propylphenyl)ethanone is sourced from PubChem (CID 2775214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).