4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one

C16H23NO3 — CID 169451569

IUPAC4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
SMILESCNCC(c1ccc(OC)cc1)C1(O)CCC(=O)CC1
InChIInChI=1S/C16H23NO3/c1-17-11-15(12-3-5-14(20-2)6-4-12)16(19)9-7-13(18)8-10-16/h3-6,15,17,19H,7-11H2,1-2H3
InChIKeyNMRCLMMLPSPIKZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.87
Rot. Bonds5

About 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one

4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one (PubChem CID 169451569) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
PubChem CID169451569
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
SMILESCNCC(c1ccc(OC)cc1)C1(O)CCC(=O)CC1
InChIInChI=1S/C16H23NO3/c1-17-11-15(12-3-5-14(20-2)6-4-12)16(19)9-7-13(18)8-10-16/h3-6,15,17,19H,7-11H2,1-2H3
InChIKeyNMRCLMMLPSPIKZ-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one
CID 169451572
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-4-ene-1,3-diol
CID 169451476
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-2-ene-1,2-diol
CID 169451737
1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
CID 159239397
2-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohex-3-ene-1,2-diol
CID 169451605
1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
CID 158231819
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;molecular hydrogen
CID 169430824
3-(4-methoxyphenyl)-N,2-dimethylbutan-1-amine
CID 81016213
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-[2-dimethylarsanyl-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
CID 87689305
[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 162517103
3,3,4,4,5,5-hexadeuterio-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 45040682

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one (CID 169451569) is 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one is CNCC(c1ccc(OC)cc1)C1(O)CCC(=O)CC1.
What is the InChIKey of 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one?
The InChIKey is NMRCLMMLPSPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17-11-15(12-3-5-14(20-2)6-4-12)16(19)9-7-13(18)8-10-16/h3-6,15,17,19H,7-11H2,1-2H3.
What are the key properties of 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one?
4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one has a molecular weight of 277.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-one is sourced from PubChem (CID 169451569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).