2-amino-4-[(4-bromophenoxy)methyl]phenol

C13H12BrNO2 — CID 117221968

IUPAC2-amino-4-[(4-bromophenoxy)methyl]phenol
SMILESNc1cc(COc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C13H12BrNO2/c14-10-2-4-11(5-3-10)17-8-9-1-6-13(16)12(15)7-9/h1-7,16H,8,15H2
InChIKeyHXWUVNIIFFVERO-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.32
Rot. Bonds3

About 2-amino-4-[(4-bromophenoxy)methyl]phenol

2-amino-4-[(4-bromophenoxy)methyl]phenol (PubChem CID 117221968) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-amino-4-[(4-bromophenoxy)methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[(4-bromophenoxy)methyl]phenol
PubChem CID117221968
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name2-amino-4-[(4-bromophenoxy)methyl]phenol
SMILESNc1cc(COc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C13H12BrNO2/c14-10-2-4-11(5-3-10)17-8-9-1-6-13(16)12(15)7-9/h1-7,16H,8,15H2
InChIKeyHXWUVNIIFFVERO-UHFFFAOYSA-N
XLogP3.32
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
4-[(3-amino-4-chlorophenyl)methoxy]phenol
CID 117221951
2-amino-5-[(4-bromophenyl)methoxy]benzoic acid
CID 82824687
2-amino-4-bromophenol;bis(4-bromophenol)
CID 67677051
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
2-amino-4-[(2-chlorophenoxy)methyl]phenol
CID 117221784
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
2-amino-4-(2-aminoethoxymethyl)phenol
CID 155692143
2-amino-5-[[4-(trifluoromethyl)phenoxy]methyl]phenol
CID 117220491
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
2-bromo-4-[(4-fluorophenoxy)methyl]aniline
CID 117220466
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-bromophenoxy)methyl]phenol?
The IUPAC name of 2-amino-4-[(4-bromophenoxy)methyl]phenol (CID 117221968) is 2-amino-4-[(4-bromophenoxy)methyl]phenol.
What is the SMILES notation for 2-amino-4-[(4-bromophenoxy)methyl]phenol?
The canonical SMILES for 2-amino-4-[(4-bromophenoxy)methyl]phenol is Nc1cc(COc2ccc(Br)cc2)ccc1O.
What is the InChIKey of 2-amino-4-[(4-bromophenoxy)methyl]phenol?
The InChIKey is HXWUVNIIFFVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-10-2-4-11(5-3-10)17-8-9-1-6-13(16)12(15)7-9/h1-7,16H,8,15H2.
What are the key properties of 2-amino-4-[(4-bromophenoxy)methyl]phenol?
2-amino-4-[(4-bromophenoxy)methyl]phenol has a molecular weight of 294.15 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-bromophenoxy)methyl]phenol is sourced from PubChem (CID 117221968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).