2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline

C15H15BrN2O3 — CID 63540119

IUPAC2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
SMILESCc1cccc(OCCNc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-11-3-2-4-13(9-11)21-8-7-17-15-6-5-12(18(19)20)10-14(15)16/h2-6,9-10,17H,7-8H2,1H3
InChIKeyPABDIPWJAODLFX-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.16
Rot. Bonds6

About 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline

2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline (PubChem CID 63540119) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
PubChem CID63540119
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
SMILESCc1cccc(OCCNc2ccc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-11-3-2-4-13(9-11)21-8-7-17-15-6-5-12(18(19)20)10-14(15)16/h2-6,9-10,17H,7-8H2,1H3
InChIKeyPABDIPWJAODLFX-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
CID 112799186
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
4-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitropyridin-2-amine
CID 79165242
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline (CID 63540119) is 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline is Cc1cccc(OCCNc2ccc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline?
The InChIKey is PABDIPWJAODLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-11-3-2-4-13(9-11)21-8-7-17-15-6-5-12(18(19)20)10-14(15)16/h2-6,9-10,17H,7-8H2,1H3.
What are the key properties of 2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline?
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.16, 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-(3-methylphenoxy)ethyl]-4-nitroaniline is sourced from PubChem (CID 63540119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).