4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline

C15H15BrN2O2 — CID 79768073

IUPAC4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
SMILESCc1ccccc1C(C)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O2/c1-10-5-3-4-6-13(10)11(2)17-12-7-8-14(16)15(9-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeyRTSITTSNBVKZSX-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.84
Rot. Bonds4

About 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline

4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline (PubChem CID 79768073) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
PubChem CID79768073
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
SMILESCc1ccccc1C(C)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O2/c1-10-5-3-4-6-13(10)11(2)17-12-7-8-14(16)15(9-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeyRTSITTSNBVKZSX-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
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

4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
2-methyl-5-[1-(2-methylphenyl)ethylamino]benzenesulfonamide
CID 43101041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline (CID 79768073) is 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline is Cc1ccccc1C(C)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline?
The InChIKey is RTSITTSNBVKZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-5-3-4-6-13(10)11(2)17-12-7-8-14(16)15(9-12)18(19)20/h3-9,11,17H,1-2H3.
What are the key properties of 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline?
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 79768073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).