2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol

C15H25NO2 — CID 115603081

IUPAC2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNCCC(C)(C)C)c1O
InChIInChI=1S/C15H25NO2/c1-5-18-13-8-6-7-12(14(13)17)11-16-10-9-15(2,3)4/h6-8,16-17H,5,9-11H2,1-4H3
InChIKeyCOROWTFOKHZXAT-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.32
Rot. Bonds6

About 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol

2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol (PubChem CID 115603081) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
PubChem CID115603081
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNCCC(C)(C)C)c1O
InChIInChI=1S/C15H25NO2/c1-5-18-13-8-6-7-12(14(13)17)11-16-10-9-15(2,3)4/h6-8,16-17H,5,9-11H2,1-4H3
InChIKeyCOROWTFOKHZXAT-UHFFFAOYSA-N
XLogP3.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395
2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
CID 115604282
2-ethoxy-6-[[(2-ethoxy-2-methylpropyl)amino]methyl]phenol
CID 114941057
2-ethoxy-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61238543
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]ethanesulfonamide
CID 43551896
2-ethoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701805
2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
2-ethoxy-6-[(2-pyrazol-1-ylethylamino)methyl]phenol
CID 61459821
2-ethoxy-6-[(3-ethylpentan-3-ylamino)methyl]phenol
CID 65039266
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
CID 66174868
2-[[2-(dimethylamino)propylamino]methyl]-6-ethoxyphenol
CID 54913244

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol?
The IUPAC name of 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol (CID 115603081) is 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol is CCOc1cccc(CNCCC(C)(C)C)c1O.
What is the InChIKey of 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol?
The InChIKey is COROWTFOKHZXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-18-13-8-6-7-12(14(13)17)11-16-10-9-15(2,3)4/h6-8,16-17H,5,9-11H2,1-4H3.
What are the key properties of 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol?
2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol has a molecular weight of 251.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol is sourced from PubChem (CID 115603081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).