5-bromo-2-[(4-methoxyanilino)methyl]phenol

C14H14BrNO2 — CID 86023506

IUPAC5-bromo-2-[(4-methoxyanilino)methyl]phenol
SMILESCOc1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C14H14BrNO2/c1-18-13-6-4-12(5-7-13)16-9-10-2-3-11(15)8-14(10)17/h2-8,16-17H,9H2,1H3
InChIKeyHGFSEJZUCMUPQT-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.78
Rot. Bonds4

About 5-bromo-2-[(4-methoxyanilino)methyl]phenol

5-bromo-2-[(4-methoxyanilino)methyl]phenol (PubChem CID 86023506) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyanilino)methyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyanilino)methyl]phenol
PubChem CID86023506
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name5-bromo-2-[(4-methoxyanilino)methyl]phenol
SMILESCOc1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C14H14BrNO2/c1-18-13-6-4-12(5-7-13)16-9-10-2-3-11(15)8-14(10)17/h2-8,16-17H,9H2,1H3
InChIKeyHGFSEJZUCMUPQT-UHFFFAOYSA-N
XLogP3.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromoanilino)methyl]-5-methoxyphenol
CID 61267663
2-[(4-fluoroanilino)methyl]-5-methoxyphenol
CID 61270048
2-[(2,4-dibromoanilino)methyl]-5-methoxyphenol
CID 61263805
2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol
CID 63333359
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129
N-[(5-bromo-1H-indol-3-yl)methyl]-4-methoxyaniline
CID 20509762
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 61263985
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057
5-methoxy-2-[[(5-methyl-3-pyridinyl)amino]methyl]phenol
CID 103824039
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyanilino)methyl]phenol?
The IUPAC name of 5-bromo-2-[(4-methoxyanilino)methyl]phenol (CID 86023506) is 5-bromo-2-[(4-methoxyanilino)methyl]phenol.
What is the SMILES notation for 5-bromo-2-[(4-methoxyanilino)methyl]phenol?
The canonical SMILES for 5-bromo-2-[(4-methoxyanilino)methyl]phenol is COc1ccc(NCc2ccc(Br)cc2O)cc1.
What is the InChIKey of 5-bromo-2-[(4-methoxyanilino)methyl]phenol?
The InChIKey is HGFSEJZUCMUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-18-13-6-4-12(5-7-13)16-9-10-2-3-11(15)8-14(10)17/h2-8,16-17H,9H2,1H3.
What are the key properties of 5-bromo-2-[(4-methoxyanilino)methyl]phenol?
5-bromo-2-[(4-methoxyanilino)methyl]phenol has a molecular weight of 308.18 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyanilino)methyl]phenol is sourced from PubChem (CID 86023506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).