2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline

C14H12Br2N2O2 — CID 114381444

IUPAC2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
SMILESCc1cccc(NCc2ccc(Br)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C14H12Br2N2O2/c1-9-3-2-4-12(14(9)16)17-8-10-5-6-11(15)7-13(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyCEPKSYKAQQUNPR-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.04
Rot. Bonds4

About 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline

2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline (PubChem CID 114381444) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
PubChem CID114381444
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
SMILESCc1cccc(NCc2ccc(Br)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C14H12Br2N2O2/c1-9-3-2-4-12(14(9)16)17-8-10-5-6-11(15)7-13(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyCEPKSYKAQQUNPR-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.04
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

N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
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
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
CID 107630349
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline?
The IUPAC name of 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline (CID 114381444) is 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline.
What is the SMILES notation for 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline?
The canonical SMILES for 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline is Cc1cccc(NCc2ccc(Br)cc2[N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline?
The InChIKey is CEPKSYKAQQUNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9-3-2-4-12(14(9)16)17-8-10-5-6-11(15)7-13(10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline?
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline has a molecular weight of 400.07 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline is sourced from PubChem (CID 114381444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).