2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol

C17H27NO2 — CID 115908814

IUPAC2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol
SMILESCCC1(CC)CC(NCc2cccc(C)c2O)CCO1
InChIInChI=1S/C17H27NO2/c1-4-17(5-2)11-15(9-10-20-17)18-12-14-8-6-7-13(3)16(14)19/h6-8,15,18-19H,4-5,9-12H2,1-3H3
InChIKeyUCAPRDFTZQBEFM-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.53
Rot. Bonds5

About 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol

2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol (PubChem CID 115908814) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol
PubChem CID115908814
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol
SMILESCCC1(CC)CC(NCc2cccc(C)c2O)CCO1
InChIInChI=1S/C17H27NO2/c1-4-17(5-2)11-15(9-10-20-17)18-12-14-8-6-7-13(3)16(14)19/h6-8,15,18-19H,4-5,9-12H2,1-3H3
InChIKeyUCAPRDFTZQBEFM-UHFFFAOYSA-N
XLogP3.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.53
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

N-[(2,3-dimethylphenyl)methyl]-2,2-diethyloxan-4-amine
CID 82760875
N-(1,3-benzodioxol-4-ylmethyl)-2,2-diethyloxan-4-amine
CID 82765208
2,2-diethyl-N-[(6-methyl-2-pyridinyl)methyl]oxan-4-amine
CID 83032839
2,2-diethyl-N-[(2,4,5-trifluorophenyl)methyl]oxan-4-amine
CID 103868574
2,2-diethyl-N-[(2-methoxy-5-methylphenyl)methyl]oxan-4-amine
CID 82765202
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-diethyloxan-4-amine
CID 102615898
2-methyl-6-[[(3-methylcyclobutyl)amino]methyl]phenol
CID 115908013
2,2-diethyl-N-[[3-(methoxymethyl)phenyl]methyl]oxan-4-amine
CID 82765183
2-[(cyclohex-3-en-1-ylamino)methyl]-6-methylphenol
CID 112554896
2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol
CID 90329687
5-[[(2,2-diethyloxan-4-yl)amino]methyl]-2-methoxyphenol
CID 82765196
2-methyl-6-[[(4-methylcycloheptyl)amino]methyl]phenol
CID 102809836

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol?
The IUPAC name of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol (CID 115908814) is 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol is CCC1(CC)CC(NCc2cccc(C)c2O)CCO1.
What is the InChIKey of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol?
The InChIKey is UCAPRDFTZQBEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-17(5-2)11-15(9-10-20-17)18-12-14-8-6-7-13(3)16(14)19/h6-8,15,18-19H,4-5,9-12H2,1-3H3.
What are the key properties of 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol?
2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol has a molecular weight of 277.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-diethyloxan-4-yl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 115908814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).