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

C14H13BrN2O3 — CID 107700878

IUPAC5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
SMILESCc1ccc(NCc2cc(Br)ccc2[N+](=O)[O-])cc1O
InChIInChI=1S/C14H13BrN2O3/c1-9-2-4-12(7-14(9)18)16-8-10-6-11(15)3-5-13(10)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyLKKBKTKVXIRNOP-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds4

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

5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol (PubChem CID 107700878) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol.

Molecular Properties

Compound Name5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
PubChem CID107700878
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
SMILESCc1ccc(NCc2cc(Br)ccc2[N+](=O)[O-])cc1O
InChIInChI=1S/C14H13BrN2O3/c1-9-2-4-12(7-14(9)18)16-8-10-6-11(15)3-5-13(10)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyLKKBKTKVXIRNOP-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-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
5-[(4-bromo-2-chlorophenyl)methylamino]-2-methylphenol
CID 107699880
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
CID 103934442
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
The IUPAC name of 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol (CID 107700878) is 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol.
What is the SMILES notation for 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
The canonical SMILES for 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol is Cc1ccc(NCc2cc(Br)ccc2[N+](=O)[O-])cc1O.
What is the InChIKey of 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
The InChIKey is LKKBKTKVXIRNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-2-4-12(7-14(9)18)16-8-10-6-11(15)3-5-13(10)17(19)20/h2-7,16,18H,8H2,1H3.
What are the key properties of 5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol?
5-[(5-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-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol is sourced from PubChem (CID 107700878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).