2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol

C17H20BrNO2 — CID 61168352

IUPAC2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
SMILESCOCc1c(Br)cccc1NC(C)c1cc(C)ccc1O
InChIInChI=1S/C17H20BrNO2/c1-11-7-8-17(20)13(9-11)12(2)19-16-6-4-5-15(18)14(16)10-21-3/h4-9,12,19-20H,10H2,1-3H3
InChIKeyXXPNIGRTCGBQAJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.78
Rot. Bonds5

About 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol

2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol (PubChem CID 61168352) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
PubChem CID61168352
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
SMILESCOCc1c(Br)cccc1NC(C)c1cc(C)ccc1O
InChIInChI=1S/C17H20BrNO2/c1-11-7-8-17(20)13(9-11)12(2)19-16-6-4-5-15(18)14(16)10-21-3/h4-9,12,19-20H,10H2,1-3H3
InChIKeyXXPNIGRTCGBQAJ-UHFFFAOYSA-N
XLogP4.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.78
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

2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
CID 103411618
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 61166968
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol?
The IUPAC name of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol (CID 61168352) is 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol is COCc1c(Br)cccc1NC(C)c1cc(C)ccc1O.
What is the InChIKey of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol?
The InChIKey is XXPNIGRTCGBQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11-7-8-17(20)13(9-11)12(2)19-16-6-4-5-15(18)14(16)10-21-3/h4-9,12,19-20H,10H2,1-3H3.
What are the key properties of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol?
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol has a molecular weight of 350.26 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol is sourced from PubChem (CID 61168352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).