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

C16H24ClNO2 — CID 79477458

IUPAC1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCCC(C)CN(CC)Cc1cc(Cl)cc(C(C)=O)c1O
InChIInChI=1S/C16H24ClNO2/c1-5-11(3)9-18(6-2)10-13-7-14(17)8-15(12(4)19)16(13)20/h7-8,11,20H,5-6,9-10H2,1-4H3
InChIKeyUNZSQXAIKDKSPK-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.12
Rot. Bonds7

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

1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone (PubChem CID 79477458) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone
PubChem CID79477458
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCCC(C)CN(CC)Cc1cc(Cl)cc(C(C)=O)c1O
InChIInChI=1S/C16H24ClNO2/c1-5-11(3)9-18(6-2)10-13-7-14(17)8-15(12(4)19)16(13)20/h7-8,11,20H,5-6,9-10H2,1-4H3
InChIKeyUNZSQXAIKDKSPK-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.12
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-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 43792880
1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 107481196
3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63223349
1-[5-chloro-2-hydroxy-3-[[methyl(pentyl)amino]methyl]phenyl]ethanone
CID 43793038
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
4-bromo-3-[[ethyl(2-methylbutyl)amino]methyl]phenol
CID 82983837
1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 55126287
1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098
1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 43793015
2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
CID 105346105
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone (CID 79477458) is 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone is CCC(C)CN(CC)Cc1cc(Cl)cc(C(C)=O)c1O.
What is the InChIKey of 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The InChIKey is UNZSQXAIKDKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-11(3)9-18(6-2)10-13-7-14(17)8-15(12(4)19)16(13)20/h7-8,11,20H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone has a molecular weight of 297.83 g/mol, XLogP of 4.12, 7 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(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 79477458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).