cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol

C17H27ClN2O — CID 134354580

IUPACcis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
SMILESCN(C)C[C@H]1CCCC[C@]1(O)c1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-19(2)12-14-7-5-6-10-17(14,21)13-8-9-16(20(3)4)15(18)11-13/h8-9,11,14,21H,5-7,10,12H2,1-4H3/t14-,17+/m1/s1
InChIKeyRERJYFHQUAEPLV-PBHICJAKSA-N
MW310.87 g/mol
LogP3.35
Rot. Bonds4

About cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol

cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol (PubChem CID 134354580) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
PubChem CID134354580
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Namecis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
SMILESCN(C)C[C@H]1CCCC[C@]1(O)c1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-19(2)12-14-7-5-6-10-17(14,21)13-8-9-16(20(3)4)15(18)11-13/h8-9,11,14,21H,5-7,10,12H2,1-4H3/t14-,17+/m1/s1
InChIKeyRERJYFHQUAEPLV-PBHICJAKSA-N
XLogP3.35
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol (CID 134354580) is cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol is CN(C)C[C@H]1CCCC[C@]1(O)c1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
The InChIKey is RERJYFHQUAEPLV-PBHICJAKSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-19(2)12-14-7-5-6-10-17(14,21)13-8-9-16(20(3)4)15(18)11-13/h8-9,11,14,21H,5-7,10,12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol has a molecular weight of 310.87 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-[3-chloro-4-(dimethylamino)phenyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 134354580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).