2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one

C13H16ClNO2 — CID 158156319

IUPAC2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one
SMILESCc1cc(Cl)cc(C2(N)CCCC(O)C2=O)c1
InChIInChI=1S/C13H16ClNO2/c1-8-5-9(7-10(14)6-8)13(15)4-2-3-11(16)12(13)17/h5-7,11,16H,2-4,15H2,1H3
InChIKeyFVSSBROYJPRBEV-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.92
Rot. Bonds1

About 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one

2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one (PubChem CID 158156319) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one
PubChem CID158156319
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one
SMILESCc1cc(Cl)cc(C2(N)CCCC(O)C2=O)c1
InChIInChI=1S/C13H16ClNO2/c1-8-5-9(7-10(14)6-8)13(15)4-2-3-11(16)12(13)17/h5-7,11,16H,2-4,15H2,1H3
InChIKeyFVSSBROYJPRBEV-UHFFFAOYSA-N
XLogP1.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxynorketamine, (2R,6R)-
CID 89504167
6-Hydroxyketamine
CID 133670
Hydroxynorketamine
CID 133669
Hydroxynorketamine, (2R,6R)-, hydrochloride
CID 121513910
(6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 44316523
(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 89504077
(2S,6R)-2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexanone
CID 89504351
4-Hydroxyketamine
CID 86115985
(2S,6S)-2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexanone
CID 71519584
N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid methyl ester
CID 132208889
cis-(2R,4S)-2-amino-2-(2-chlorophenyl)-4-hydroxycyclohexan-1-one
CID 132208972
trans-(2R,4R)-2-amino-2-(2-chlorophenyl)-4-hydroxycyclohexan-1-one
CID 132208973

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one?
The IUPAC name of 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one (CID 158156319) is 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one?
The canonical SMILES for 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one is Cc1cc(Cl)cc(C2(N)CCCC(O)C2=O)c1.
What is the InChIKey of 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one?
The InChIKey is FVSSBROYJPRBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-5-9(7-10(14)6-8)13(15)4-2-3-11(16)12(13)17/h5-7,11,16H,2-4,15H2,1H3.
What are the key properties of 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one?
2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one has a molecular weight of 253.73 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 158156319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).