1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone

C17H25NO2 — CID 57099025

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O
InChIInChI=1S/C17H25NO2/c1-12(19)16-10-15(8-9-17(16)20)14-6-4-13(5-7-14)11-18(2)3/h4-7,15-17,20H,8-11H2,1-3H3
InChIKeyLHLIRSMVZDROAJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.58
Rot. Bonds4

About 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone

1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (PubChem CID 57099025) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
PubChem CID57099025
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O
InChIInChI=1S/C17H25NO2/c1-12(19)16-10-15(8-9-17(16)20)14-6-4-13(5-7-14)11-18(2)3/h4-7,15-17,20H,8-11H2,1-3H3
InChIKeyLHLIRSMVZDROAJ-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 57209308
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(2S,5R)-2-(dibenzylamino)-5-hydroxy-6-methyl-1-phenylheptan-3-one
CID 14945379
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
CID 101151796
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one
CID 101151797
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
CID 101151798
(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5-dimethyloctan-4-one
CID 134904502
(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one
CID 134904553
(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methyl-1-phenylheptan-3-one
CID 134905083
cis-4-(4-Dimethylaminomethylphenyl)-cyclohexanol
CID 11128215
trans-O-butyryl-4-(4-dimethylaminomethylphenyl)-cyclohexanol
CID 12971687

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (CID 57099025) is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is CC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The InChIKey is LHLIRSMVZDROAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(19)16-10-15(8-9-17(16)20)14-6-4-13(5-7-14)11-18(2)3/h4-7,15-17,20H,8-11H2,1-3H3.
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone has a molecular weight of 275.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 57099025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).