2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone

C22H26ClNO2 — CID 151339942

IUPAC2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
SMILESCNCc1ccccc1C1(C(=O)C(Cl)c2ccccc2)CCC(O)CC1
InChIInChI=1S/C22H26ClNO2/c1-24-15-17-9-5-6-10-19(17)22(13-11-18(25)12-14-22)21(26)20(23)16-7-3-2-4-8-16/h2-10,18,20,24-25H,11-15H2,1H3
InChIKeyOKGJPDAVVVPBJB-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.13
Rot. Bonds6

About 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone

2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone (PubChem CID 151339942) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone.

Molecular Properties

Compound Name2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
PubChem CID151339942
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
SMILESCNCc1ccccc1C1(C(=O)C(Cl)c2ccccc2)CCC(O)CC1
InChIInChI=1S/C22H26ClNO2/c1-24-15-17-9-5-6-10-19(17)22(13-11-18(25)12-14-22)21(26)20(23)16-7-3-2-4-8-16/h2-10,18,20,24-25H,11-15H2,1H3
InChIKeyOKGJPDAVVVPBJB-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
CID 57047959
2-Chloro-1-[4-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
CID 152778873

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
The IUPAC name of 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone (CID 151339942) is 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone.
What is the SMILES notation for 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
The canonical SMILES for 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone is CNCc1ccccc1C1(C(=O)C(Cl)c2ccccc2)CCC(O)CC1.
What is the InChIKey of 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
The InChIKey is OKGJPDAVVVPBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-24-15-17-9-5-6-10-19(17)22(13-11-18(25)12-14-22)21(26)20(23)16-7-3-2-4-8-16/h2-10,18,20,24-25H,11-15H2,1H3.
What are the key properties of 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone has a molecular weight of 371.91 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone is sourced from PubChem (CID 151339942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).