3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C20H31NO2 — CID 67657669

IUPAC3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCN(C)CCOc1ccccc1C1CCC2(C)CCCCC12O
InChIInChI=1S/C20H31NO2/c1-19-11-6-7-12-20(19,22)17(10-13-19)16-8-4-5-9-18(16)23-15-14-21(2)3/h4-5,8-9,17,22H,6-7,10-15H2,1-3H3
InChIKeyVZPVHLXYLAWMDH-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.82
Rot. Bonds5

About 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 67657669) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID67657669
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCN(C)CCOc1ccccc1C1CCC2(C)CCCCC12O
InChIInChI=1S/C20H31NO2/c1-19-11-6-7-12-20(19,22)17(10-13-19)16-8-4-5-9-18(16)23-15-14-21(2)3/h4-5,8-9,17,22H,6-7,10-15H2,1-3H3
InChIKeyVZPVHLXYLAWMDH-UHFFFAOYSA-N
XLogP3.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 67657669) is 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is CN(C)CCOc1ccccc1C1CCC2(C)CCCCC12O.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is VZPVHLXYLAWMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-19-11-6-7-12-20(19,22)17(10-13-19)16-8-4-5-9-18(16)23-15-14-21(2)3/h4-5,8-9,17,22H,6-7,10-15H2,1-3H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 317.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]phenyl]-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 67657669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).