2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol

C16H18BrNO3 — CID 29041411

IUPAC2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
SMILESCCOc1ccc(NCc2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C16H18BrNO3/c1-3-21-13-6-4-12(5-7-13)18-10-11-8-14(17)16(19)15(9-11)20-2/h4-9,18-19H,3,10H2,1-2H3
InChIKeyMDCJQOLESWMTLV-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.17
Rot. Bonds6

About 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol

2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol (PubChem CID 29041411) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
PubChem CID29041411
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
SMILESCCOc1ccc(NCc2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C16H18BrNO3/c1-3-21-13-6-4-12(5-7-13)18-10-11-8-14(17)16(19)15(9-11)20-2/h4-9,18-19H,3,10H2,1-2H3
InChIKeyMDCJQOLESWMTLV-UHFFFAOYSA-N
XLogP4.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
2-bromo-4-[(3-hydroxyanilino)methyl]-6-methoxyphenol
CID 28722263
2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
CID 83455060
2-bromo-6-methoxy-4-[(1H-pyrazol-4-ylamino)methyl]phenol
CID 43540114
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
CID 65323910
2-bromo-4-[(4-bromo-2-ethylanilino)methyl]-6-methoxyphenol
CID 81287311
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol (CID 29041411) is 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol is CCOc1ccc(NCc2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol?
The InChIKey is MDCJQOLESWMTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-3-21-13-6-4-12(5-7-13)18-10-11-8-14(17)16(19)15(9-11)20-2/h4-9,18-19H,3,10H2,1-2H3.
What are the key properties of 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol?
2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol has a molecular weight of 352.23 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 29041411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).