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

C14H13BrN2O2 — CID 114381023

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-2-6-13(7-3-10)16-9-11-4-5-12(15)8-14(11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyCWASCSTVOWVWJC-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

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

N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline (PubChem CID 114381023) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
PubChem CID114381023
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-2-6-13(7-3-10)16-9-11-4-5-12(15)8-14(11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyCWASCSTVOWVWJC-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.28
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'}

Analyze N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 107584873
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
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]-4-fluoro-3-methoxyaniline
CID 114838325
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline (CID 114381023) is N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is CWASCSTVOWVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-2-6-13(7-3-10)16-9-11-4-5-12(15)8-14(11)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline?
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 321.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 114381023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).