2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol

C18H23NO2 — CID 60873911

IUPAC2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol
SMILESCCOc1cccc(CNC(C)c2cc(C)ccc2O)c1
InChIInChI=1S/C18H23NO2/c1-4-21-16-7-5-6-15(11-16)12-19-14(3)17-10-13(2)8-9-18(17)20/h5-11,14,19-20H,4,12H2,1-3H3
InChIKeyWCXWFCRLYYPWNG-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.95
Rot. Bonds6

About 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol

2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol (PubChem CID 60873911) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol
PubChem CID60873911
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol
SMILESCCOc1cccc(CNC(C)c2cc(C)ccc2O)c1
InChIInChI=1S/C18H23NO2/c1-4-21-16-7-5-6-15(11-16)12-19-14(3)17-10-13(2)8-9-18(17)20/h5-11,14,19-20H,4,12H2,1-3H3
InChIKeyWCXWFCRLYYPWNG-UHFFFAOYSA-N
XLogP3.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.95
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

(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754
5-[1-[(3-ethoxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706023
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
CID 63324515
1-(2,3-dichlorophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 70118034
(2R)-N-[(3-ethoxyphenyl)methyl]butan-2-amine
CID 40726178
(1S)-N-[(3-ethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402683
1-(2,5-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 43221696
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60958113
(1R)-1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81347368
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
N-[(3-ethoxyphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893548

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol?
The IUPAC name of 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol (CID 60873911) is 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol is CCOc1cccc(CNC(C)c2cc(C)ccc2O)c1.
What is the InChIKey of 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol?
The InChIKey is WCXWFCRLYYPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-21-16-7-5-6-15(11-16)12-19-14(3)17-10-13(2)8-9-18(17)20/h5-11,14,19-20H,4,12H2,1-3H3.
What are the key properties of 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol?
2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol has a molecular weight of 285.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethoxyphenyl)methylamino]ethyl]-4-methylphenol is sourced from PubChem (CID 60873911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).