4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol

C25H34ClNO — CID 23105763

IUPAC4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol
SMILESCN(C)CC1CC(Cc2ccc(Cl)cc2)CCC1(O)CCCc1ccccc1
InChIInChI=1S/C25H34ClNO/c1-27(2)19-23-18-22(17-21-10-12-24(26)13-11-21)14-16-25(23,28)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,22-23,28H,6,9,14-19H2,1-2H3
InChIKeyQMACCECGGWLIOE-UHFFFAOYSA-N
MW400.01 g/mol
LogP5.61
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol

4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol (PubChem CID 23105763) 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-(3-phenylpropyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol
PubChem CID23105763
Molecular FormulaC25H34ClNO
Molecular Weight400.01 g/mol
Exact Mass399.23
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol
SMILESCN(C)CC1CC(Cc2ccc(Cl)cc2)CCC1(O)CCCc1ccccc1
InChIInChI=1S/C25H34ClNO/c1-27(2)19-23-18-22(17-21-10-12-24(26)13-11-21)14-16-25(23,28)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,22-23,28H,6,9,14-19H2,1-2H3
InChIKeyQMACCECGGWLIOE-UHFFFAOYSA-N
XLogP5.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.01
LogP ≤ 55.61
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-(3-phenylpropyl)cyclohexan-1-ol?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol (CID 23105763) is 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol is CN(C)CC1CC(Cc2ccc(Cl)cc2)CCC1(O)CCCc1ccccc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol?
The InChIKey is QMACCECGGWLIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO/c1-27(2)19-23-18-22(17-21-10-12-24(26)13-11-21)14-16-25(23,28)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,22-23,28H,6,9,14-19H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol?
4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-1-(3-phenylpropyl)cyclohexan-1-ol has a molecular weight of 400.01 g/mol, XLogP of 5.61, 8 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-(3-phenylpropyl)cyclohexan-1-ol is sourced from PubChem (CID 23105763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).