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

C15H15BrN2O3 — CID 43758210

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15-6-4-3-5-13(15)17-10-11-7-8-12(16)14(9-11)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyFUZAAVDHVSIKRF-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.37
Rot. Bonds6

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

N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline (PubChem CID 43758210) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
PubChem CID43758210
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15-6-4-3-5-13(15)17-10-11-7-8-12(16)14(9-11)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyFUZAAVDHVSIKRF-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylaniline
CID 43764517
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
CID 43779792
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline (CID 43758210) is N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline is CCOc1ccccc1NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline?
The InChIKey is FUZAAVDHVSIKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-21-15-6-4-3-5-13(15)17-10-11-7-8-12(16)14(9-11)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline has a molecular weight of 351.20 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline is sourced from PubChem (CID 43758210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).