2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline

C15H15BrN2O2 — CID 43790274

IUPAC2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1C
InChIInChI=1S/C15H15BrN2O2/c1-10-3-4-12(7-11(10)2)9-17-15-6-5-13(18(19)20)8-14(15)16/h3-8,17H,9H2,1-2H3
InChIKeyADMLSQCXDIEZEO-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.59
Rot. Bonds4

About 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline

2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline (PubChem CID 43790274) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
PubChem CID43790274
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1C
InChIInChI=1S/C15H15BrN2O2/c1-10-3-4-12(7-11(10)2)9-17-15-6-5-13(18(19)20)8-14(15)16/h3-8,17H,9H2,1-2H3
InChIKeyADMLSQCXDIEZEO-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.59
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

2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline (CID 43790274) is 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline is Cc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1C.
What is the InChIKey of 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline?
The InChIKey is ADMLSQCXDIEZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-3-4-12(7-11(10)2)9-17-15-6-5-13(18(19)20)8-14(15)16/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline?
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43790274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).