2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline

C15H15BrN2O3 — CID 43742230

IUPAC2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
SMILESCCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15-6-4-3-5-11(15)10-17-14-8-7-12(18(19)20)9-13(14)16/h3-9,17H,2,10H2,1H3
InChIKeyLKKYDEOHRXXUPJ-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.37
Rot. Bonds6

About 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline

2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline (PubChem CID 43742230) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
PubChem CID43742230
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
SMILESCCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15-6-4-3-5-11(15)10-17-14-8-7-12(18(19)20)9-13(14)16/h3-9,17H,2,10H2,1H3
InChIKeyLKKYDEOHRXXUPJ-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

2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline (CID 43742230) is 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline is CCOc1ccccc1CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline?
The InChIKey is LKKYDEOHRXXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-21-15-6-4-3-5-11(15)10-17-14-8-7-12(18(19)20)9-13(14)16/h3-9,17H,2,10H2,1H3.
What are the key properties of 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline?
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline 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 2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43742230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).