2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone

C22H26ClNO2 — CID 57047959

IUPAC2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
SMILESCNCc1ccc(C2(C(=O)C(Cl)c3ccccc3)CCCC(O)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-24-15-16-9-11-18(12-10-16)22(13-5-8-19(25)14-22)21(26)20(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20,24-25H,5,8,13-15H2,1H3
InChIKeyBCOYMTFMJBUQJU-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.13
Rot. Bonds6

About 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone

2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone (PubChem CID 57047959) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone.

Molecular Properties

Compound Name2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
PubChem CID57047959
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
SMILESCNCc1ccc(C2(C(=O)C(Cl)c3ccccc3)CCCC(O)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-24-15-16-9-11-18(12-10-16)22(13-5-8-19(25)14-22)21(26)20(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20,24-25H,5,8,13-15H2,1H3
InChIKeyBCOYMTFMJBUQJU-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-(4-Chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
CID 57021175
Ethene;4-hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 67610657
4-Hydroxy-2-[4-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 67610658
Ethene;4-hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one
CID 67666418
N-[1-chloro-2-[4-(4-hydroxycyclohexyl)phenyl]ethyl]benzamide
CID 140999569
2-Chloro-1-[4-hydroxy-1-[2-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
CID 151339942
2-Chloro-1-[4-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
CID 152778873
4-Hydroxy-2-[4-[4-(methylaminomethyl)phenyl]phenyl]cyclohexan-1-one
CID 67666419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
The IUPAC name of 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone (CID 57047959) is 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone.
What is the SMILES notation for 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
The canonical SMILES for 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone is CNCc1ccc(C2(C(=O)C(Cl)c3ccccc3)CCCC(O)C2)cc1.
What is the InChIKey of 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
The InChIKey is BCOYMTFMJBUQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-24-15-16-9-11-18(12-10-16)22(13-5-8-19(25)14-22)21(26)20(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20,24-25H,5,8,13-15H2,1H3.
What are the key properties of 2-chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone?
2-chloro-1-[3-hydroxy-1-[4-(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-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone is sourced from PubChem (CID 57047959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).