(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one

C15H20ClNO2 — CID 71769652

IUPAC(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one
SMILESO=C1CCCC[C@]1(NCCCO)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2/c16-13-7-2-1-6-12(13)15(17-10-5-11-18)9-4-3-8-14(15)19/h1-2,6-7,17-18H,3-5,8-11H2/t15-/m0/s1
InChIKeyAKWNMOUJQGVURB-HNNXBMFYSA-N
MW281.78 g/mol
LogP2.65
Rot. Bonds5

About (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one

(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one (PubChem CID 71769652) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one
PubChem CID71769652
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one
SMILESO=C1CCCC[C@]1(NCCCO)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO2/c16-13-7-2-1-6-12(13)15(17-10-5-11-18)9-4-3-8-14(15)19/h1-2,6-7,17-18H,3-5,8-11H2/t15-/m0/s1
InChIKeyAKWNMOUJQGVURB-HNNXBMFYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one (CID 71769652) is (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one is O=C1CCCC[C@]1(NCCCO)c1ccccc1Cl.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one?
The InChIKey is AKWNMOUJQGVURB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-13-7-2-1-6-12(13)15(17-10-5-11-18)9-4-3-8-14(15)19/h1-2,6-7,17-18H,3-5,8-11H2/t15-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one?
(2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one has a molecular weight of 281.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-(3-hydroxypropylamino)cyclohexan-1-one is sourced from PubChem (CID 71769652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).