2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol

C18H27NO3 — CID 75472031

IUPAC2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
SMILESCC1(C)C(NCc2ccccc2OCCO)C2CCCOC21
InChIInChI=1S/C18H27NO3/c1-18(2)16(14-7-5-10-22-17(14)18)19-12-13-6-3-4-8-15(13)21-11-9-20/h3-4,6,8,14,16-17,19-20H,5,7,9-12H2,1-2H3
InChIKeyQEYWUNINMWWQEP-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol

2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol (PubChem CID 75472031) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
PubChem CID75472031
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
SMILESCC1(C)C(NCc2ccccc2OCCO)C2CCCOC21
InChIInChI=1S/C18H27NO3/c1-18(2)16(14-7-5-10-22-17(14)18)19-12-13-6-3-4-8-15(13)21-11-9-20/h3-4,6,8,14,16-17,19-20H,5,7,9-12H2,1-2H3
InChIKeyQEYWUNINMWWQEP-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol with MolForge

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Related Compounds

2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
CID 97336239
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865386
[4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenyl]methanol
CID 107229831
N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863249
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
(1R,6R,7R)-N-[(6-methoxy-3-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 124724919
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
(1S,6R,7R)-N-[(6-methoxy-2-pyridinyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 99851443
N-[1-(2-chlorophenyl)propan-2-yl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865167
8,8-dimethyl-N-(2-phenylpropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863032
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol (CID 75472031) is 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol is CC1(C)C(NCc2ccccc2OCCO)C2CCCOC21.
What is the InChIKey of 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol?
The InChIKey is QEYWUNINMWWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2)16(14-7-5-10-22-17(14)18)19-12-13-6-3-4-8-15(13)21-11-9-20/h3-4,6,8,14,16-17,19-20H,5,7,9-12H2,1-2H3.
What are the key properties of 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol?
2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol has a molecular weight of 305.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol is sourced from PubChem (CID 75472031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).