N-[1-(2-bromophenyl)ethyl]-3-nitroaniline

C14H13BrN2O2 — CID 43718031

IUPACN-[1-(2-bromophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-10(13-7-2-3-8-14(13)15)16-11-5-4-6-12(9-11)17(18)19/h2-10,16H,1H3
InChIKeyJOXLHLRFVOYUSL-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.53
Rot. Bonds4

About N-[1-(2-bromophenyl)ethyl]-3-nitroaniline

N-[1-(2-bromophenyl)ethyl]-3-nitroaniline (PubChem CID 43718031) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-3-nitroaniline
PubChem CID43718031
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[1-(2-bromophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-10(13-7-2-3-8-14(13)15)16-11-5-4-6-12(9-11)17(18)19/h2-10,16H,1H3
InChIKeyJOXLHLRFVOYUSL-UHFFFAOYSA-N
XLogP4.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.53
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'}

Analyze N-[1-(2-bromophenyl)ethyl]-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
N-[(1S)-1-(2-bromophenyl)ethyl]aniline;hydrochloride
CID 172883004
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
[3-[1-(2-bromophenyl)ethylamino]phenyl]methanol
CID 43715152
3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486862
3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881735
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
N-[1-(2-fluorophenyl)ethyl]-3-methyl-5-nitroaniline
CID 115981308
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-nitroaniline
CID 83117361
N-[1-(2-bromophenyl)ethyl]-3-(trifluoromethoxy)aniline
CID 43095156

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-nitroaniline?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-nitroaniline (CID 43718031) is N-[1-(2-bromophenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-3-nitroaniline?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-3-nitroaniline is CC(Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-3-nitroaniline?
The InChIKey is JOXLHLRFVOYUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10(13-7-2-3-8-14(13)15)16-11-5-4-6-12(9-11)17(18)19/h2-10,16H,1H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-3-nitroaniline?
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline has a molecular weight of 321.17 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 43718031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).