4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one

C13H19NO2 — CID 135074280

IUPAC4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one
SMILESCC(=O)CC(O)c1ccc(NC(C)C)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)14-12-6-4-11(5-7-12)13(16)8-10(3)15/h4-7,9,13-14,16H,8H2,1-3H3
InChIKeyRTHWBDAACXZEJW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.52
Rot. Bonds5

About 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one

4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one (PubChem CID 135074280) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one
PubChem CID135074280
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one
SMILESCC(=O)CC(O)c1ccc(NC(C)C)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)14-12-6-4-11(5-7-12)13(16)8-10(3)15/h4-7,9,13-14,16H,8H2,1-3H3
InChIKeyRTHWBDAACXZEJW-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one?
The IUPAC name of 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one (CID 135074280) is 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one.
What is the SMILES notation for 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one?
The canonical SMILES for 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one is CC(=O)CC(O)c1ccc(NC(C)C)cc1.
What is the InChIKey of 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one?
The InChIKey is RTHWBDAACXZEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)14-12-6-4-11(5-7-12)13(16)8-10(3)15/h4-7,9,13-14,16H,8H2,1-3H3.
What are the key properties of 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one?
4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-(propan-2-ylamino)phenyl]butan-2-one is sourced from PubChem (CID 135074280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).