2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol

C16H18BrNO2 — CID 103818301

IUPAC2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2cccc(Br)c2C)c1O
InChIInChI=1S/C16H18BrNO2/c1-3-20-15-9-4-6-12(16(15)19)10-18-14-8-5-7-13(17)11(14)2/h4-9,18-19H,3,10H2,1-2H3
InChIKeyAYZBUVJHGQHVKE-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.47
Rot. Bonds5

About 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol

2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol (PubChem CID 103818301) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
PubChem CID103818301
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2cccc(Br)c2C)c1O
InChIInChI=1S/C16H18BrNO2/c1-3-20-15-9-4-6-12(16(15)19)10-18-14-8-5-7-13(17)11(14)2/h4-9,18-19H,3,10H2,1-2H3
InChIKeyAYZBUVJHGQHVKE-UHFFFAOYSA-N
XLogP4.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.47
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-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
CID 60944433
2-[(3-bromo-5-methylanilino)methyl]-6-ethoxyphenol
CID 104938251
2-[[2-(dimethylamino)anilino]methyl]-6-ethoxyphenol
CID 43726584
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858
2-[(2-chloro-4-methylanilino)methyl]-6-ethoxyphenol
CID 28967743
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
CID 51047353
3-[(3-bromo-2-hydroxyphenyl)methylamino]-2,6-dimethylphenol
CID 61391803
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-6-ethoxyphenol
CID 104954462
2-bromo-6-[[2-(ethoxymethyl)anilino]methyl]phenol
CID 61391843
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
CID 81378526

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol?
The IUPAC name of 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol (CID 103818301) is 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol is CCOc1cccc(CNc2cccc(Br)c2C)c1O.
What is the InChIKey of 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol?
The InChIKey is AYZBUVJHGQHVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-20-15-9-4-6-12(16(15)19)10-18-14-8-5-7-13(17)11(14)2/h4-9,18-19H,3,10H2,1-2H3.
What are the key properties of 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol?
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol has a molecular weight of 336.23 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol is sourced from PubChem (CID 103818301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).