cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol

C30H42Cl4N2O2 — CID 157186066

IUPACcis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol
SMILESCN(C)C[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](O)C1.CN(C)C[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1
InChIInChI=1S/2C15H21Cl2NO/c2*1-18(2)10-15(7-3-4-12(19)9-15)11-5-6-13(16)14(17)8-11/h2*5-6,8,12,19H,3-4,7,9-10H2,1-2H3/t2*12-,15-/m10/s1
InChIKeyAPDDAGNNLVSZBV-IQHIFGMZSA-N
MW604.49 g/mol
LogP7.46
Rot. Bonds6

About cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol

cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol (PubChem CID 157186066) has the molecular formula C30H42Cl4N2O2 and a molecular weight of 604.49 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol
PubChem CID157186066
Molecular FormulaC30H42Cl4N2O2
Molecular Weight604.49 g/mol
Exact Mass602.20
IUPAC Namecis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol
SMILESCN(C)C[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](O)C1.CN(C)C[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1
InChIInChI=1S/2C15H21Cl2NO/c2*1-18(2)10-15(7-3-4-12(19)9-15)11-5-6-13(16)14(17)8-11/h2*5-6,8,12,19H,3-4,7,9-10H2,1-2H3/t2*12-,15-/m10/s1
InChIKeyAPDDAGNNLVSZBV-IQHIFGMZSA-N
XLogP7.46
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol (CID 157186066) is cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol is CN(C)C[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](O)C1.CN(C)C[C@]1(c2ccc(Cl)c(Cl)c2)CCC[C@H](O)C1.
What is the InChIKey of cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol?
The InChIKey is APDDAGNNLVSZBV-IQHIFGMZSA-N. The full InChI is InChI=1S/2C15H21Cl2NO/c2*1-18(2)10-15(7-3-4-12(19)9-15)11-5-6-13(16)14(17)8-11/h2*5-6,8,12,19H,3-4,7,9-10H2,1-2H3/t2*12-,15-/m10/s1.
What are the key properties of cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol?
cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol has a molecular weight of 604.49 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 157186066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).