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

C15H20ClNO2 — CID 55126287

IUPAC1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(C)CC2CCC2)c1O
InChIInChI=1S/C15H20ClNO2/c1-10(18)14-7-13(16)6-12(15(14)19)9-17(2)8-11-4-3-5-11/h6-7,11,19H,3-5,8-9H2,1-2H3
InChIKeyZNFJJNOPJRZGOE-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.48
Rot. Bonds5

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

1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone (PubChem CID 55126287) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
PubChem CID55126287
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(C)CC2CCC2)c1O
InChIInChI=1S/C15H20ClNO2/c1-10(18)14-7-13(16)6-12(15(14)19)9-17(2)8-11-4-3-5-11/h6-7,11,19H,3-5,8-9H2,1-2H3
InChIKeyZNFJJNOPJRZGOE-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.48
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-2-hydroxy-3-[[methyl(pentyl)amino]methyl]phenyl]ethanone
CID 43793038
1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098
1-[5-chloro-2-hydroxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]ethanone
CID 62035053
1-[5-fluoro-2-hydroxy-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 61431961
1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
CID 79488695
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-chloro-2-hydroxyphenyl]ethanone
CID 65320123
4-chloro-2-methoxy-6-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 104645244
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63223349
4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride
CID 131844775

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone (CID 55126287) is 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CN(C)CC2CCC2)c1O.
What is the InChIKey of 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The InChIKey is ZNFJJNOPJRZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(18)14-7-13(16)6-12(15(14)19)9-17(2)8-11-4-3-5-11/h6-7,11,19H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone has a molecular weight of 281.78 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 55126287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).