N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline

C13H12BrN3O2 — CID 116650434

IUPACN-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
SMILESNc1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12BrN3O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8,15H2
InChIKeySJSKWWUPRLMZMR-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.55
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline

N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline (PubChem CID 116650434) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
PubChem CID116650434
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC NameN-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
SMILESNc1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12BrN3O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8,15H2
InChIKeySJSKWWUPRLMZMR-UHFFFAOYSA-N
XLogP3.55
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
2-(4-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 43711570
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
CID 55680906

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline (CID 116650434) is N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline is Nc1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline?
The InChIKey is SJSKWWUPRLMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-10-3-6-12(13(7-10)17(18)19)16-8-9-1-4-11(15)5-2-9/h1-7,16H,8,15H2.
What are the key properties of N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline?
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline has a molecular weight of 322.16 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline is sourced from PubChem (CID 116650434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).