1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone

C12H16ClNO2 — CID 43792880

IUPAC1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCCN(C)Cc1cc(Cl)cc(C(C)=O)c1O
InChIInChI=1S/C12H16ClNO2/c1-4-14(3)7-9-5-10(13)6-11(8(2)15)12(9)16/h5-6,16H,4,7H2,1-3H3
InChIKeyDENVBOTWOYZCEU-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.70
Rot. Bonds4

About 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone

1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone (PubChem CID 43792880) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
PubChem CID43792880
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCCN(C)Cc1cc(Cl)cc(C(C)=O)c1O
InChIInChI=1S/C12H16ClNO2/c1-4-14(3)7-9-5-10(13)6-11(8(2)15)12(9)16/h5-6,16H,4,7H2,1-3H3
InChIKeyDENVBOTWOYZCEU-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.70
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-[5-chloro-2-hydroxy-3-[[methyl(pentyl)amino]methyl]phenyl]ethanone
CID 43793038
1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 55126287
1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 79477458
1-[5-chloro-2-hydroxy-3-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 62051425
1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
CID 79488695
3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63223349
1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone
CID 62035053
1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098
1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 107481196
1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone
CID 171074474
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone (CID 43792880) is 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone is CCN(C)Cc1cc(Cl)cc(C(C)=O)c1O.
What is the InChIKey of 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The InChIKey is DENVBOTWOYZCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-4-14(3)7-9-5-10(13)6-11(8(2)15)12(9)16/h5-6,16H,4,7H2,1-3H3.
What are the key properties of 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone has a molecular weight of 241.72 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 43792880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).