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

C15H15BrN2O2 — CID 43764517

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O2/c1-2-12-5-3-4-6-14(12)17-10-11-7-8-13(16)15(9-11)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyWGPFJGVEYSYJKR-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.53
Rot. Bonds5

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

N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline (PubChem CID 43764517) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
PubChem CID43764517
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O2/c1-2-12-5-3-4-6-14(12)17-10-11-7-8-13(16)15(9-11)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyWGPFJGVEYSYJKR-UHFFFAOYSA-N
XLogP4.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.53
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-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
CID 43779792
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline (CID 43764517) is N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline is CCc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline?
The InChIKey is WGPFJGVEYSYJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-12-5-3-4-6-14(12)17-10-11-7-8-13(16)15(9-11)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline has a molecular weight of 335.20 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline is sourced from PubChem (CID 43764517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).