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

C16H23NO2 — CID 115655104

IUPAC2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
SMILESCC1(C)C(NCc2ccccc2O)C2CCCOC21
InChIInChI=1S/C16H23NO2/c1-16(2)14(12-7-5-9-19-15(12)16)17-10-11-6-3-4-8-13(11)18/h3-4,6,8,12,14-15,17-18H,5,7,9-10H2,1-2H3
InChIKeyXLTUCQRIDOESNW-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.69
Rot. Bonds3

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

2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol (PubChem CID 115655104) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
PubChem CID115655104
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
SMILESCC1(C)C(NCc2ccccc2O)C2CCCOC21
InChIInChI=1S/C16H23NO2/c1-16(2)14(12-7-5-9-19-15(12)16)17-10-11-6-3-4-8-13(11)18/h3-4,6,8,12,14-15,17-18H,5,7,9-10H2,1-2H3
InChIKeyXLTUCQRIDOESNW-UHFFFAOYSA-N
XLogP2.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
CID 75472031
2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
CID 97336239
8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865386
N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863249
[4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenyl]methanol
CID 107229831
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
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
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 103851850
8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864010

Frequently Asked Questions

What is the IUPAC name of 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol (CID 115655104) is 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol is CC1(C)C(NCc2ccccc2O)C2CCCOC21.
What is the InChIKey of 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol?
The InChIKey is XLTUCQRIDOESNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2)14(12-7-5-9-19-15(12)16)17-10-11-6-3-4-8-13(11)18/h3-4,6,8,12,14-15,17-18H,5,7,9-10H2,1-2H3.
What are the key properties of 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol?
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol has a molecular weight of 261.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol is sourced from PubChem (CID 115655104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).