5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol

C14H13BrN2O3 — CID 107700650

IUPAC5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
SMILESCc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1O
InChIInChI=1S/C14H13BrN2O3/c1-9-2-5-12(7-14(9)18)16-8-10-3-4-11(15)6-13(10)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyQURSFYJVLJVGEO-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds4

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

5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol (PubChem CID 107700650) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol.

Molecular Properties

Compound Name5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
PubChem CID107700650
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
SMILESCc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1O
InChIInChI=1S/C14H13BrN2O3/c1-9-2-5-12(7-14(9)18)16-8-10-3-4-11(15)6-13(10)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyQURSFYJVLJVGEO-UHFFFAOYSA-N
XLogP3.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
5-[(4-bromo-2-chlorophenyl)methylamino]-2-methylphenol
CID 107699880
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 107584873
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
The IUPAC name of 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol (CID 107700650) is 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol.
What is the SMILES notation for 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
The canonical SMILES for 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol is Cc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1O.
What is the InChIKey of 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
The InChIKey is QURSFYJVLJVGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-2-5-12(7-14(9)18)16-8-10-3-4-11(15)6-13(10)17(19)20/h2-7,16,18H,8H2,1H3.
What are the key properties of 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol has a molecular weight of 337.17 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol is sourced from PubChem (CID 107700650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).