3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one

C16H22ClNO2 — CID 70309544

IUPAC3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one
SMILESCC(=O)C(CNC1CCC(O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-11(19)16(12-2-4-13(17)5-3-12)10-18-14-6-8-15(20)9-7-14/h2-5,14-16,18,20H,6-10H2,1H3
InChIKeyIEUADVQOWGSVJW-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.91
Rot. Bonds5

About 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one

3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one (PubChem CID 70309544) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one
PubChem CID70309544
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one
SMILESCC(=O)C(CNC1CCC(O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-11(19)16(12-2-4-13(17)5-3-12)10-18-14-6-8-15(20)9-7-14/h2-5,14-16,18,20H,6-10H2,1H3
InChIKeyIEUADVQOWGSVJW-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-N-(4-hydroxycyclohexyl)-3-methylbutanamide
CID 43388740
1-(4-chlorophenyl)-2-[(4-methylcyclohexyl)amino]ethanol
CID 60724617
3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane
CID 143607405
N-[2-(4-chlorophenyl)hexyl]cyclopropanamine
CID 79437438
methyl 3-(cyclopropylamino)-2-(4-fluorophenyl)propanoate
CID 117245047
3-(4-chlorophenyl)-4-(2-methoxyethylamino)butan-2-one;ethane
CID 143607230
(3S)-3-(4-bromophenyl)-4-[(3,3-dimethylcyclohexyl)amino]butan-2-one
CID 66767484
1-(4-chlorophenyl)-2-(cycloheptylamino)ethanol
CID 60724687
4-(2-methylpropylamino)cyclohexan-1-ol
CID 8024862
5-chloro-2-ethylsulfanyl-N-(4-hydroxycyclohexyl)benzamide
CID 111969627
N-[2-(4-chlorophenyl)-4-propylsulfonylbutyl]cyclopropanamine
CID 106730168
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one (CID 70309544) is 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one is CC(=O)C(CNC1CCC(O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one?
The InChIKey is IEUADVQOWGSVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(19)16(12-2-4-13(17)5-3-12)10-18-14-6-8-15(20)9-7-14/h2-5,14-16,18,20H,6-10H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one?
3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one has a molecular weight of 295.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one is sourced from PubChem (CID 70309544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).