N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline

C15H15BrN2O2 — CID 43719915

IUPACN-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-10-9-14(18(19)20)7-8-15(10)17-11(2)12-3-5-13(16)6-4-12/h3-9,11,17H,1-2H3
InChIKeyQWNPAEMEDOVDKL-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.84
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline

N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline (PubChem CID 43719915) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
PubChem CID43719915
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-10-9-14(18(19)20)7-8-15(10)17-11(2)12-3-5-13(16)6-4-12/h3-9,11,17H,1-2H3
InChIKeyQWNPAEMEDOVDKL-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-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43785875
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
N-[1-(4-bromophenyl)ethyl]-2,4-dimethylaniline
CID 43105030
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 43722663

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline (CID 43719915) is N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline?
The InChIKey is QWNPAEMEDOVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-9-14(18(19)20)7-8-15(10)17-11(2)12-3-5-13(16)6-4-12/h3-9,11,17H,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline?
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-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 N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 43719915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).