4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol

C16H23NO2 — CID 64863449

IUPAC4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C16H23NO2/c1-10-9-11(18)6-7-13(10)17-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,17-18H,4-5,8H2,1-3H3
InChIKeyFRGGBNNDXKOJAW-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.32
Rot. Bonds2

About 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol

4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol (PubChem CID 64863449) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol.

Molecular Properties

Compound Name4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
PubChem CID64863449
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C16H23NO2/c1-10-9-11(18)6-7-13(10)17-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,17-18H,4-5,8H2,1-3H3
InChIKeyFRGGBNNDXKOJAW-UHFFFAOYSA-N
XLogP3.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol with MolForge

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Related Compounds

N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863786
N-(5-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862653
N-(3-methoxy-2,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863811
N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863597
N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862658
N-(2,5-dichlorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865349
N-(2-iodophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863606
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylpyridin-3-amine
CID 79042063
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
CID 64865568
1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 64865173
N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 107609906
N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864392

Frequently Asked Questions

What is the IUPAC name of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol?
The IUPAC name of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol (CID 64863449) is 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol.
What is the SMILES notation for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol?
The canonical SMILES for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol is Cc1cc(O)ccc1NC1C2CCCOC2C1(C)C.
What is the InChIKey of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol?
The InChIKey is FRGGBNNDXKOJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-9-11(18)6-7-13(10)17-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,17-18H,4-5,8H2,1-3H3.
What are the key properties of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol?
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol has a molecular weight of 261.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol is sourced from PubChem (CID 64863449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).