5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol

C14H13BrN2O4 — CID 43790689

IUPAC5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
SMILESCOc1ccc(NCc2ccc(Br)c([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C14H13BrN2O4/c1-21-14-5-3-10(7-13(14)18)16-8-9-2-4-11(15)12(6-9)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyAZGGAGAYGYLVAO-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.68
Rot. Bonds5

About 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol

5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol (PubChem CID 43790689) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
PubChem CID43790689
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol
SMILESCOc1ccc(NCc2ccc(Br)c([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C14H13BrN2O4/c1-21-14-5-3-10(7-13(14)18)16-8-9-2-4-11(15)12(6-9)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyAZGGAGAYGYLVAO-UHFFFAOYSA-N
XLogP3.68
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
4-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-3-nitroaniline
CID 79753868
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
2-methoxy-5-[(4-methoxyphenyl)methylamino]phenol
CID 43743650
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol?
The IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol (CID 43790689) is 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol.
What is the SMILES notation for 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol?
The canonical SMILES for 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol is COc1ccc(NCc2ccc(Br)c([N+](=O)[O-])c2)cc1O.
What is the InChIKey of 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol?
The InChIKey is AZGGAGAYGYLVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-21-14-5-3-10(7-13(14)18)16-8-9-2-4-11(15)12(6-9)17(19)20/h2-7,16,18H,8H2,1H3.
What are the key properties of 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol?
5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol has a molecular weight of 353.17 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitrophenyl)methylamino]-2-methoxyphenol is sourced from PubChem (CID 43790689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).