(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol

C27H39NO5 — CID 46833993

IUPAC(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
SMILESCC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3ccccc3)ccc2O1
InChIInChI=1S/C27H39NO5/c1-27(2)32-21-24-18-23(12-13-26(24)33-27)25(29)19-28-14-8-3-4-9-15-30-16-17-31-20-22-10-6-5-7-11-22/h5-7,10-13,18,25,28-29H,3-4,8-9,14-17,19-21H2,1-2H3/t25-/m0/s1
InChIKeyIMKKLTARPKKAMK-VWLOTQADSA-N
MW457.61 g/mol
LogP4.75
Rot. Bonds15

About (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol (PubChem CID 46833993) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol.

Molecular Properties

Compound Name(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
PubChem CID46833993
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
SMILESCC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3ccccc3)ccc2O1
InChIInChI=1S/C27H39NO5/c1-27(2)32-21-24-18-23(12-13-26(24)33-27)25(29)19-28-14-8-3-4-9-15-30-16-17-31-20-22-10-6-5-7-11-22/h5-7,10-13,18,25,28-29H,3-4,8-9,14-17,19-21H2,1-2H3/t25-/m0/s1
InChIKeyIMKKLTARPKKAMK-VWLOTQADSA-N
XLogP4.75
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
CID 66845478
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540
benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid
CID 67453370
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 66845429
1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 69445755
4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69200859
4-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 69344107
4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 69344113
3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69200495
N-cyclohexyl-3-[2-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
CID 66845057
3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one
CID 91571892

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol?
The IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol (CID 46833993) is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol.
What is the SMILES notation for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol?
The canonical SMILES for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol is CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3ccccc3)ccc2O1.
What is the InChIKey of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol?
The InChIKey is IMKKLTARPKKAMK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H39NO5/c1-27(2)32-21-24-18-23(12-13-26(24)33-27)25(29)19-28-14-8-3-4-9-15-30-16-17-31-20-22-10-6-5-7-11-22/h5-7,10-13,18,25,28-29H,3-4,8-9,14-17,19-21H2,1-2H3/t25-/m0/s1.
What are the key properties of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol?
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol has a molecular weight of 457.61 g/mol, XLogP of 4.75, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol is sourced from PubChem (CID 46833993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).