4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol

C25H34ClNO — CID 23105797

IUPAC4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol
SMILESCc1ccc(C)c(CC2(O)CCC(Cc3ccc(Cl)cc3)CC2CN(C)C)c1
InChIInChI=1S/C25H34ClNO/c1-18-5-6-19(2)22(13-18)16-25(28)12-11-21(15-23(25)17-27(3)4)14-20-7-9-24(26)10-8-20/h5-10,13,21,23,28H,11-12,14-17H2,1-4H3
InChIKeyGYWPZGFEQNKIOL-UHFFFAOYSA-N
MW400.01 g/mol
LogP5.45
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol

4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol (PubChem CID 23105797) has the molecular formula C25H34ClNO and a molecular weight of 400.01 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol
PubChem CID23105797
Molecular FormulaC25H34ClNO
Molecular Weight400.01 g/mol
Exact Mass399.23
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol
SMILESCc1ccc(C)c(CC2(O)CCC(Cc3ccc(Cl)cc3)CC2CN(C)C)c1
InChIInChI=1S/C25H34ClNO/c1-18-5-6-19(2)22(13-18)16-25(28)12-11-21(15-23(25)17-27(3)4)14-20-7-9-24(26)10-8-20/h5-10,13,21,23,28H,11-12,14-17H2,1-4H3
InChIKeyGYWPZGFEQNKIOL-UHFFFAOYSA-N
XLogP5.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.01
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol (CID 23105797) is 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol is Cc1ccc(C)c(CC2(O)CCC(Cc3ccc(Cl)cc3)CC2CN(C)C)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol?
The InChIKey is GYWPZGFEQNKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO/c1-18-5-6-19(2)22(13-18)16-25(28)12-11-21(15-23(25)17-27(3)4)14-20-7-9-24(26)10-8-20/h5-10,13,21,23,28H,11-12,14-17H2,1-4H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol?
4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol has a molecular weight of 400.01 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 23105797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).