1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone

C13H19NO2 — CID 43788355

IUPAC1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN(C)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)14(4)8-12-7-11(10(3)15)5-6-13(12)16/h5-7,9,16H,8H2,1-4H3
InChIKeyJFKOBPSDQRTPNR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.43
Rot. Bonds4

About 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone

1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone (PubChem CID 43788355) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
PubChem CID43788355
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN(C)C(C)C)c1
InChIInChI=1S/C13H19NO2/c1-9(2)14(4)8-12-7-11(10(3)15)5-6-13(12)16/h5-7,9,16H,8H2,1-4H3
InChIKeyJFKOBPSDQRTPNR-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.43
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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Related Compounds

1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 43788374
1-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 62052414
1-[4-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]ethanone
CID 63836431
1-[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 62052107
1-[4-hydroxy-3-(2-methylbutylsulfanylmethyl)phenyl]ethanone
CID 107752707
1-[3-[(4-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584649
1-[4-hydroxy-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenyl]ethanone
CID 63236813
1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 64521986
1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
CID 63274058
1-[3-[[benzhydryl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 46630509
1-[3-[(3-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584672
N-[(5-acetyl-2-chlorophenyl)methyl]-N-methylacetamide
CID 66789788

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone (CID 43788355) is 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone is CC(=O)c1ccc(O)c(CN(C)C(C)C)c1.
What is the InChIKey of 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone?
The InChIKey is JFKOBPSDQRTPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)14(4)8-12-7-11(10(3)15)5-6-13(12)16/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone?
1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone has a molecular weight of 221.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 43788355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).