1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone

C15H23NO2 — CID 43788374

IUPAC1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone
SMILESCCN(Cc1cc(C(C)=O)ccc1O)CC(C)C
InChIInChI=1S/C15H23NO2/c1-5-16(9-11(2)3)10-14-8-13(12(4)17)6-7-15(14)18/h6-8,11,18H,5,9-10H2,1-4H3
InChIKeyVNUORVZLVDUZDT-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone

1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone (PubChem CID 43788374) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone
PubChem CID43788374
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone
SMILESCCN(Cc1cc(C(C)=O)ccc1O)CC(C)C
InChIInChI=1S/C15H23NO2/c1-5-16(9-11(2)3)10-14-8-13(12(4)17)6-7-15(14)18/h6-8,11,18H,5,9-10H2,1-4H3
InChIKeyVNUORVZLVDUZDT-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone (CID 43788374) is 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone is CCN(Cc1cc(C(C)=O)ccc1O)CC(C)C.
What is the InChIKey of 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone?
The InChIKey is VNUORVZLVDUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-16(9-11(2)3)10-14-8-13(12(4)17)6-7-15(14)18/h6-8,11,18H,5,9-10H2,1-4H3.
What are the key properties of 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone?
1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone has a molecular weight of 249.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 43788374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).