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

C21H33NO2 — CID 57014885

IUPAC1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCCCN(CCC)Cc1ccc(C2CCC(O)C(C(C)=O)C2)cc1
InChIInChI=1S/C21H33NO2/c1-4-12-22(13-5-2)15-17-6-8-18(9-7-17)19-10-11-21(24)20(14-19)16(3)23/h6-9,19-21,24H,4-5,10-15H2,1-3H3
InChIKeyJEAZMOYTSGOPRY-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.14
Rot. Bonds8

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

1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (PubChem CID 57014885) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
PubChem CID57014885
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCCCN(CCC)Cc1ccc(C2CCC(O)C(C(C)=O)C2)cc1
InChIInChI=1S/C21H33NO2/c1-4-12-22(13-5-2)15-17-6-8-18(9-7-17)19-10-11-21(24)20(14-19)16(3)23/h6-9,19-21,24H,4-5,10-15H2,1-3H3
InChIKeyJEAZMOYTSGOPRY-UHFFFAOYSA-N
XLogP4.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.14
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
(3S,5R,6R)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
CID 14934531
(3S,5R,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7,7-tetramethyloctan-4-one
CID 14934532
(2S,5R)-2-(dibenzylamino)-5-hydroxy-6-methyl-1-phenylheptan-3-one
CID 14945379
(3S,6R)-3-(dibenzylamino)-6-hydroxy-2,7,7-trimethyloctan-4-one
CID 14945382
(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
(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one
CID 101151799
(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5-dimethyloctan-4-one
CID 134904502

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (CID 57014885) is 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is CCCN(CCC)Cc1ccc(C2CCC(O)C(C(C)=O)C2)cc1.
What is the InChIKey of 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The InChIKey is JEAZMOYTSGOPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-4-12-22(13-5-2)15-17-6-8-18(9-7-17)19-10-11-21(24)20(14-19)16(3)23/h6-9,19-21,24H,4-5,10-15H2,1-3H3.
What are the key properties of 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone has a molecular weight of 331.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 57014885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).