3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one

C17H18ClNO3 — CID 68628442

IUPAC3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one
SMILESCc1cc(Cl)ccc1OCC(=O)C(N)C(O)c1ccccc1
InChIInChI=1S/C17H18ClNO3/c1-11-9-13(18)7-8-15(11)22-10-14(20)16(19)17(21)12-5-3-2-4-6-12/h2-9,16-17,21H,10,19H2,1H3
InChIKeyMKXLJHXBQNADAQ-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.66
Rot. Bonds6

About 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one

3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one (PubChem CID 68628442) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one
PubChem CID68628442
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one
SMILESCc1cc(Cl)ccc1OCC(=O)C(N)C(O)c1ccccc1
InChIInChI=1S/C17H18ClNO3/c1-11-9-13(18)7-8-15(11)22-10-14(20)16(19)17(21)12-5-3-2-4-6-12/h2-9,16-17,21H,10,19H2,1H3
InChIKeyMKXLJHXBQNADAQ-UHFFFAOYSA-N
XLogP2.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021089
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
[2-(dimethylamino)-1-phenylethyl] 2-(4-chloro-2-methylphenoxy)acetate;hydrochloride
CID 24832417
2-(4-chloro-2-methylphenoxy)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 55384972
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
2-(4-chloro-2-methylphenoxy)-N-[(S)-phenyl(pyridin-2-yl)methyl]acetamide
CID 25386860
2-(4-chloro-2-methylphenoxy)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9148647
bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate
CID 164512318
2-(4-chloro-2-methylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 2545386

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one (CID 68628442) is 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one is Cc1cc(Cl)ccc1OCC(=O)C(N)C(O)c1ccccc1.
What is the InChIKey of 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one?
The InChIKey is MKXLJHXBQNADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11-9-13(18)7-8-15(11)22-10-14(20)16(19)17(21)12-5-3-2-4-6-12/h2-9,16-17,21H,10,19H2,1H3.
What are the key properties of 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one?
3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one has a molecular weight of 319.79 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 68628442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).