4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol

C21H32ClNO — CID 12711973

IUPAC4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol
SMILESCN(C)C1(c2ccc(Cl)cc2)CCC(O)(CCC2CCCC2)CC1
InChIInChI=1S/C21H32ClNO/c1-23(2)21(18-7-9-19(22)10-8-18)15-13-20(24,14-16-21)12-11-17-5-3-4-6-17/h7-10,17,24H,3-6,11-16H2,1-2H3
InChIKeyOFYLQLHUQGLKBY-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.37
Rot. Bonds5

About 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol

4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol (PubChem CID 12711973) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol
PubChem CID12711973
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC Name4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol
SMILESCN(C)C1(c2ccc(Cl)cc2)CCC(O)(CCC2CCCC2)CC1
InChIInChI=1S/C21H32ClNO/c1-23(2)21(18-7-9-19(22)10-8-18)15-13-20(24,14-16-21)12-11-17-5-3-4-6-17/h7-10,17,24H,3-6,11-16H2,1-2H3
InChIKeyOFYLQLHUQGLKBY-UHFFFAOYSA-N
XLogP5.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol (CID 12711973) is 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol is CN(C)C1(c2ccc(Cl)cc2)CCC(O)(CCC2CCCC2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol?
The InChIKey is OFYLQLHUQGLKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-23(2)21(18-7-9-19(22)10-8-18)15-13-20(24,14-16-21)12-11-17-5-3-4-6-17/h7-10,17,24H,3-6,11-16H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol?
4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol has a molecular weight of 349.95 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(2-cyclopentylethyl)-4-(dimethylamino)cyclohexan-1-ol is sourced from PubChem (CID 12711973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).