4-bromo-N-[(2-nitrophenyl)methyl]aniline

C13H11BrN2O2 — CID 872001

IUPAC4-bromo-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O2/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16(17)18/h1-8,15H,9H2
InChIKeyRYAGDTNOLBEPAB-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.97
Rot. Bonds4

About 4-bromo-N-[(2-nitrophenyl)methyl]aniline

4-bromo-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 872001) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 4-bromo-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-nitrophenyl)methyl]aniline
PubChem CID872001
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name4-bromo-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O2/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16(17)18/h1-8,15H,9H2
InChIKeyRYAGDTNOLBEPAB-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-nitrophenyl)methyl]aniline (CID 872001) is 4-bromo-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccccc1CNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is RYAGDTNOLBEPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16(17)18/h1-8,15H,9H2.
What are the key properties of 4-bromo-N-[(2-nitrophenyl)methyl]aniline?
4-bromo-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 307.15 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 872001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).