4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol

C16H18BrNO3 — CID 66541244

IUPAC4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
SMILESCCOc1cc(CNc2ccc(O)cc2)c(Br)cc1OC
InChIInChI=1S/C16H18BrNO3/c1-3-21-16-8-11(14(17)9-15(16)20-2)10-18-12-4-6-13(19)7-5-12/h4-9,18-19H,3,10H2,1-2H3
InChIKeyJSSVNEPGNASPJY-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.17
Rot. Bonds6

About 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol

4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol (PubChem CID 66541244) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol.

Molecular Properties

Compound Name4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
PubChem CID66541244
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
SMILESCCOc1cc(CNc2ccc(O)cc2)c(Br)cc1OC
InChIInChI=1S/C16H18BrNO3/c1-3-21-16-8-11(14(17)9-15(16)20-2)10-18-12-4-6-13(19)7-5-12/h4-9,18-19H,3,10H2,1-2H3
InChIKeyJSSVNEPGNASPJY-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_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
1-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-phenylhydrazine
CID 169386040
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
CID 66544714
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66543142

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol?
The IUPAC name of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol (CID 66541244) is 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol.
What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol?
The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol is CCOc1cc(CNc2ccc(O)cc2)c(Br)cc1OC.
What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol?
The InChIKey is JSSVNEPGNASPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-3-21-16-8-11(14(17)9-15(16)20-2)10-18-12-4-6-13(19)7-5-12/h4-9,18-19H,3,10H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol?
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol 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 4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol is sourced from PubChem (CID 66541244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).