1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol

C22H27Cl2NO2 — CID 10272836

IUPAC1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccccc2)CCC1(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H27Cl2NO2/c1-25(2)14-18-12-21(27-15-16-6-4-3-5-7-16)8-9-22(18,26)17-10-19(23)13-20(24)11-17/h3-7,10-11,13,18,21,26H,8-9,12,14-15H2,1-2H3
InChIKeyDPSHBXMEGKNTNL-UHFFFAOYSA-N
MW408.37 g/mol
LogP5.13
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol

1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol (PubChem CID 10272836) has the molecular formula C22H27Cl2NO2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
PubChem CID10272836
Molecular FormulaC22H27Cl2NO2
Molecular Weight408.37 g/mol
Exact Mass407.14
IUPAC Name1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccccc2)CCC1(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H27Cl2NO2/c1-25(2)14-18-12-21(27-15-16-6-4-3-5-7-16)8-9-22(18,26)17-10-19(23)13-20(24)11-17/h3-7,10-11,13,18,21,26H,8-9,12,14-15H2,1-2H3
InChIKeyDPSHBXMEGKNTNL-UHFFFAOYSA-N
XLogP5.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
CID 124603005
1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10112718
2-[(dimethylamino)methyl]-1-(3-fluorophenyl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105880
3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
CID 66606904
(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 67641634
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105707
1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 23105737
2-[(dimethylamino)methyl]-1-[(3-methoxyphenyl)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 23105820
1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105803
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-thiophen-2-ylcyclohexan-1-ol
CID 23105744
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol
CID 23105839
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-4-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 23105696

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol (CID 10272836) is 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol is CN(C)CC1CC(OCc2ccccc2)CCC1(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The InChIKey is DPSHBXMEGKNTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO2/c1-25(2)14-18-12-21(27-15-16-6-4-3-5-7-16)8-9-22(18,26)17-10-19(23)13-20(24)11-17/h3-7,10-11,13,18,21,26H,8-9,12,14-15H2,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol has a molecular weight of 408.37 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 10272836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).