2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol

C14H23NO3 — CID 78960001

IUPAC2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol
SMILESCCOC(CNCc1cc(C)ccc1O)OCC
InChIInChI=1S/C14H23NO3/c1-4-17-14(18-5-2)10-15-9-12-8-11(3)6-7-13(12)16/h6-8,14-16H,4-5,9-10H2,1-3H3
InChIKeyBINCYCMDORZFCS-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.19
Rot. Bonds8

About 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol

2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol (PubChem CID 78960001) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol
PubChem CID78960001
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol
SMILESCCOC(CNCc1cc(C)ccc1O)OCC
InChIInChI=1S/C14H23NO3/c1-4-17-14(18-5-2)10-15-9-12-8-11(3)6-7-13(12)16/h6-8,14-16H,4-5,9-10H2,1-3H3
InChIKeyBINCYCMDORZFCS-UHFFFAOYSA-N
XLogP2.19
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol
CID 107694482
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
2-[(2-hydroxypentylamino)methyl]-4-methylphenol
CID 111122866
4-bromo-2-[(2-ethoxypropylamino)methyl]phenol
CID 115655656
4-methyl-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 63325666
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111448950
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111449320
2-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylphenol
CID 63325573
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
CID 63324515
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
CID 103685227
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol?
The IUPAC name of 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol (CID 78960001) is 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol is CCOC(CNCc1cc(C)ccc1O)OCC.
What is the InChIKey of 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol?
The InChIKey is BINCYCMDORZFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-17-14(18-5-2)10-15-9-12-8-11(3)6-7-13(12)16/h6-8,14-16H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol?
2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol has a molecular weight of 253.34 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol is sourced from PubChem (CID 78960001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).